From a8785e68b527cb73c3037eb648252c198486e67b Mon Sep 17 00:00:00 2001 From: ssun30 Date: Wed, 24 Jul 2024 20:34:05 -0400 Subject: [PATCH 01/11] Added dummy solvent to remove solvent effects --- input/kinetics/families/recommended.py | 2 +- input/solvation/libraries/solvent.py | 454 ++++++++++++++----------- 2 files changed, 253 insertions(+), 203 deletions(-) diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index ae3e50700e..1d13718421 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -116,7 +116,7 @@ 'Surface_Adsorption_Bidentate', 'Surface_Bidentate_Dissociation', 'Surface_Monodentate_to_Bidentate', - 'Surface_Dissociation_to_Bidentate', + 'Surface_Dissociation_to_Bidentate', 'Surface_vdW_to_Bidentate', 'Surface_Adsorption_Dissociative_Double', 'Surface_Abstraction_Beta', diff --git a/input/solvation/libraries/solvent.py b/input/solvation/libraries/solvent.py index cb7a51534a..8cb855e8ec 100644 --- a/input/solvation/libraries/solvent.py +++ b/input/solvation/libraries/solvent.py @@ -4,11 +4,11 @@ name = "Solvent Descriptors" shortDesc = u"" longDesc = u""" -Most of the Abraham (s_g, b_g, e_g, l_g, a_g, c_g) and Mintz solvent parameters (s_h, b_h, e_h, l_h, a_h, c_h) -are fitted using experimental solute parameter, solvation free energy, and solvation enthalpy data.Abraham solvent parameters +Most of the Abraham (s_g, b_g, e_g, l_g, a_g, c_g) and Mintz solvent parameters (s_h, b_h, e_h, l_h, a_h, c_h) +are fitted using experimental solute parameter, solvation free energy, and solvation enthalpy data.Abraham solvent parameters are used for solvation free energy (dGsolv) calculations, and Mintz solvent parameters are used for solvation enthalpy (dHsolv) calculations. The fitting is described in: - Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., + Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -82,7 +82,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -127,7 +127,7 @@ u""" alpha = 0.328, #primary alcohols beta = 0.45, #primary alcohols, -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -170,7 +170,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -213,7 +213,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -256,7 +256,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -299,7 +299,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -342,7 +342,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -386,7 +386,7 @@ longDesc = u""" beta = 0.05, # Note 24 in Snelgrove et al. 2001 -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -429,7 +429,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -472,7 +472,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -552,7 +552,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -595,7 +595,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -638,7 +638,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -681,7 +681,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -724,7 +724,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -767,7 +767,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -810,7 +810,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -853,7 +853,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. The source of the Mintz parameters is unknown. Viscosity parameters (A, B, C, D, E): the DIPPR @@ -897,7 +897,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -940,7 +940,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -984,7 +984,7 @@ longDesc = u""" eps = 2.2 # aerage of range 2.0-2.4 -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -1027,7 +1027,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. The source of the Mintz parameters is unknown. Viscosity parameters (A, B, C, D, E): the DIPPR @@ -1071,7 +1071,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -1114,7 +1114,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -1159,7 +1159,7 @@ u""" [Abraham2012]: Michael H. Abraham and William E. Acree Jr Phys. Chem. Chem. Phys., 2012,14, 7433–7440 [Mohsen-Nia2012]: DOI: 10.1016/j.jct.2012.08.009 -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -1316,7 +1316,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1360,7 +1360,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1404,7 +1404,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1448,7 +1448,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1492,7 +1492,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1536,7 +1536,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1580,7 +1580,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1624,7 +1624,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1668,7 +1668,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1712,7 +1712,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1756,7 +1756,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1800,7 +1800,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1844,7 +1844,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1888,7 +1888,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1932,7 +1932,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1976,7 +1976,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2020,7 +2020,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -2062,7 +2062,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -2104,7 +2104,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -2146,7 +2146,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2190,7 +2190,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -2232,7 +2232,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2276,7 +2276,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2320,7 +2320,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2364,7 +2364,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2408,7 +2408,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2452,7 +2452,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2496,7 +2496,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2540,7 +2540,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2584,7 +2584,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -2626,7 +2626,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2670,7 +2670,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2714,7 +2714,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2758,7 +2758,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2802,7 +2802,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2846,7 +2846,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2890,7 +2890,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2934,7 +2934,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2978,7 +2978,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3022,7 +3022,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3066,7 +3066,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3110,7 +3110,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3154,7 +3154,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3198,7 +3198,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3242,7 +3242,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3286,7 +3286,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3330,7 +3330,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. @@ -3374,7 +3374,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3418,7 +3418,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3462,7 +3462,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. @@ -3506,7 +3506,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3550,7 +3550,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3594,7 +3594,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3637,7 +3637,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3680,7 +3680,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -3721,7 +3721,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3764,7 +3764,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. @@ -3807,7 +3807,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3850,7 +3850,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3893,7 +3893,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3936,7 +3936,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3979,7 +3979,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4022,7 +4022,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4065,7 +4065,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4108,7 +4108,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4151,7 +4151,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4194,7 +4194,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, @@ -4236,7 +4236,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, @@ -4278,7 +4278,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, @@ -4320,7 +4320,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4363,7 +4363,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4406,7 +4406,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4449,7 +4449,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. @@ -4492,7 +4492,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4535,7 +4535,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. @@ -4578,7 +4578,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4621,7 +4621,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4664,7 +4664,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -4705,7 +4705,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -4746,7 +4746,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -4787,7 +4787,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -4828,7 +4828,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. @@ -4871,7 +4871,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4914,7 +4914,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4957,7 +4957,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5000,7 +5000,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5041,7 +5041,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5082,7 +5082,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5125,7 +5125,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5166,7 +5166,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5207,7 +5207,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5248,7 +5248,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5291,7 +5291,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5332,7 +5332,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5373,7 +5373,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5414,7 +5414,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5455,7 +5455,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5496,7 +5496,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5537,7 +5537,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5580,7 +5580,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5623,7 +5623,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5666,7 +5666,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5709,7 +5709,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5752,7 +5752,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, @@ -5794,7 +5794,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5837,7 +5837,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5880,7 +5880,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5921,7 +5921,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, @@ -5963,7 +5963,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6006,7 +6006,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6049,7 +6049,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -6090,7 +6090,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6133,7 +6133,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6176,7 +6176,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6219,7 +6219,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6262,7 +6262,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6305,7 +6305,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -6346,7 +6346,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6389,7 +6389,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6432,7 +6432,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6475,7 +6475,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6518,7 +6518,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6561,7 +6561,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6604,7 +6604,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6647,7 +6647,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6690,7 +6690,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6733,7 +6733,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6776,7 +6776,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -6817,7 +6817,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -6858,7 +6858,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -6899,7 +6899,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6942,10 +6942,10 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. """, ) @@ -6985,7 +6985,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7026,7 +7026,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7069,7 +7069,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7112,7 +7112,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7155,7 +7155,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7196,7 +7196,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7237,7 +7237,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7278,10 +7278,10 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. """, ) @@ -7321,7 +7321,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7364,7 +7364,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7407,7 +7407,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7448,7 +7448,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7491,7 +7491,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7534,7 +7534,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7575,7 +7575,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7618,7 +7618,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7659,7 +7659,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7700,7 +7700,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7741,7 +7741,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7782,7 +7782,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7825,7 +7825,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7868,7 +7868,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7909,7 +7909,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7952,7 +7952,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7995,7 +7995,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8036,7 +8036,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -8079,7 +8079,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8120,7 +8120,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8161,7 +8161,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -8204,7 +8204,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -8247,7 +8247,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8288,7 +8288,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8329,7 +8329,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8370,7 +8370,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -8413,7 +8413,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8454,7 +8454,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, @@ -8496,7 +8496,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8537,7 +8537,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -8581,7 +8581,7 @@ shortDesc = u""" """, longDesc = u""" -Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8623,7 +8623,7 @@ shortDesc = u""" """, longDesc = u""" -Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -8715,3 +8715,53 @@ Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, ) + +entry( + index = 204, + label = "dummy solvent", + molecule = "O", + solvent = SolventData( + # Abraham gas-to-solvent parameters for solvation free energy (dGsolv) correction at 298K + s_g = 0, + b_g = 0, + e_g = 0, + l_g = 0, + a_g = 0, + c_g = 0, + # Mintz parameters for solvation enthaly (dHsolv) correction at 298K + s_h = 0, + b_h = 0, + e_h = 0, + l_h = 0, + a_h = 0, + c_h = 0, + # viscosity parameters + A = 0, + B = 0, + C = 0, + D = 0, + E = 0, + # These are SOLUTE parameters that can be potentially used for intrinsic rate correction in H-abstraction rxns + alpha = None, + beta = None, + # Dielectric constant + eps = 1, + #index of refraction + n = 1, + # Name of the solvent used in the external fluid property calculation package, CoolProp. + name_in_coolprop = "water", + ), + # The number of data used to fit the Abraham and Mintz parameters and their associated solvation free energy and + # solvation enthalpy mean absolute error. + dataCount = DataCountSolvent( + dGsolvCount = 5224, + dGsolvMAE = (0,'kcal/mol'), + dHsolvCount = 58, + dHsolvMAE = (0,'kcal/mol'), + ), + shortDesc = u""" """, + longDesc = +u""" +This is a dummy solvent with no Abraham and Mintz parameters for debugging. +""", +) \ No newline at end of file From 552745e85d685879cc0b8109cb7ea2cbbe4daadb Mon Sep 17 00:00:00 2001 From: ssun30 Date: Mon, 29 Jul 2024 14:52:26 -0400 Subject: [PATCH 02/11] [echem] Added adsorbate thermo library on Ag111 --- input/kinetics/families/recommended.py | 21 ++ .../libraries/CO2RR_Adsorbates_Ag111.py | 337 ++++++++++++++++++ 2 files changed, 358 insertions(+) create mode 100644 input/thermo/libraries/CO2RR_Adsorbates_Ag111.py diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 1d13718421..6cc77909c5 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -170,3 +170,24 @@ 'Li_Abstraction', 'R_Addition_MultipleBond_Disprop', } + +# CO2RR families +surface_CO2 = { + 'Surface_Adsorption_Single', + 'Surface_Adsorption_vdW', + 'Surface_Adsorption_Dissociative', + 'Surface_Dissociation', + 'Surface_Abstraction', + 'Surface_EleyRideal_Addition_Multiple_Bond', + 'Surface_Migration', + 'Surface_Dissociation_Double_vdW', + 'Surface_Addition_Single_vdW', + 'Surface_Dissociation_vdW', + 'Surface_Abstraction_vdW', + 'Surface_Dissociation_Beta', + 'Surface_Adsorption_Bidentate', + 'Surface_Bidentate_Dissociation', + 'Surface_vdW_to_Bidentate', + 'Surface_Abstraction_Single_vdW', + 'Surface_Adsorption_Dissociative_Double', +} diff --git a/input/thermo/libraries/CO2RR_Adsorbates_Ag111.py b/input/thermo/libraries/CO2RR_Adsorbates_Ag111.py new file mode 100644 index 0000000000..725708cf59 --- /dev/null +++ b/input/thermo/libraries/CO2RR_Adsorbates_Ag111.py @@ -0,0 +1,337 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "CO2RR_Adsorbates_Ag111" +shortDesc = u"Place holder for short description" +longDesc = u""" +Place holder for long description +""" + +entry( + index = 0, + label = "CHX", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.266342243, 0.0255005593, -4.67302907e-05, 3.94631134e-08, -1.2647867e-11, 31227.7542, -4.07584264], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[5.83835547, -0.000550143917, 1.04877997e-06, -5.97825593e-10, 1.12691258e-13, 30217.8588, -30.2412718], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""CHX""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + + +entry( + index = 1, + label = "COX", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.76251327, 0.00111269978, -2.10966611e-06, 1.82404356e-09, -5.94635137e-13, -14561.0462, -12.3594921], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[4.99431896, -1.76936326e-05, 3.42262824e-08, -1.96003384e-11, 3.70408721e-15, -14601.0429, -13.4373387], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""COX""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + + +entry( + index = 2, + label = "HCOOH", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[13.9828152, 8.07094773e-05, -1.53259344e-07, 1.32648986e-10, -4.32758868e-14, -50413.5699, -21.9105715], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.9995921, -1.26354032e-06, 2.44635089e-09, -1.40132815e-12, 2.64862147e-16, -50416.4578, -21.9885437], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""HCOOH""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + + +entry( + index = 3, + label = "COHX", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {2,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[7.90698765, 0.00510752439, -9.66734244e-06, 8.34878241e-09, -2.71941775e-12, 7452.81979, -31.9152917], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.97362495, -8.26142943e-05, 1.59656769e-07, -9.14041331e-11, 1.72709588e-14, 7268.29432, -36.8774988], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""COHX""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + + +entry( + index = 4, + label = "CHOHX", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[10.4790225, 0.00244168743, -4.63031562e-06, 4.00396281e-09, -1.30541023e-12, -3872.00194, -32.829477], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.9875496, -3.87497326e-05, 7.49655069e-08, -4.29319322e-11, 8.11345985e-15, -3959.71854, -35.1938771], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""CHOHX""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + + +entry( + index = 5, + label = "COOHX", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[10.986781, 6.20842133e-05, -1.17891803e-07, 1.02037681e-10, -3.32891347e-14, -44411.4442, -16.4053971], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.9996863, -9.71979115e-07, 1.88183405e-09, -1.07795624e-12, 2.03742017e-16, -44413.6656, -16.4653759], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""COOHX""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + + +entry( + index = 6, + label = "HCOOX", + molecule = +""" +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 X u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[10.6983745, 0.00141493133, -2.68478436e-06, 2.32253402e-09, -7.57431101e-13, -54136.7261, -30.7077828], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.9928138, -2.2323418e-05, 4.3200796e-08, -2.47430431e-11, 4.6762909e-15, -54187.4686, -32.0765361], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""HCOOX""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + + +entry( + index = 7, + label = "CX", + molecule = +""" +1 C u0 p0 c0 {2,Q} +2 X u0 p0 c0 {1,Q} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.208109795, 0.0141255843, -2.57114636e-05, 2.16103094e-08, -6.90214919e-12, 49419.1139, -0.591413039], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[2.90679495, -0.000321226726, 6.11116124e-07, -3.48106063e-10, 6.55928418e-14, 48849.4769, -15.2453553], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""CX""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + + +entry( + index = 8, + label = "CH3X", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[10.7907888, 0.000981788117, -1.86336377e-06, 1.61221374e-09, -5.25842614e-13, 2355.68713, -30.4031728], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.9950211, -1.54504782e-05, 2.99051637e-08, -1.71288833e-11, 3.23734262e-15, 2320.50412, -31.3525114], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""CH3X""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + + +entry( + index = 9, + label = "CHOX", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[7.78973681, 0.000986354049, -1.87157965e-06, 1.61905637e-09, -5.28011849e-13, -9861.74615, -21.3183986], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.9949907, -1.55613972e-05, 3.01146711e-08, -1.72480167e-11, 3.25977367e-15, -9897.11865, -22.2725571], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""CHOX""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + + +entry( + index = 10, + label = "CH4", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[13.9828152, 8.07094773e-05, -1.53259344e-07, 1.32648986e-10, -4.32758868e-14, -11094.9704, -22.9645165], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.9995921, -1.26354032e-06, 2.44635089e-09, -1.40132815e-12, 2.64862147e-16, -11097.8583, -23.0424887], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""CH4""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + + +entry( + index = 11, + label = "CH2X", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85100003, 0.0235194683, -4.38661963e-05, 3.75015562e-08, -1.21265551e-11, 19076.9562, -20.014004], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.86633631, -0.000437192952, 8.38897191e-07, -4.79205188e-10, 9.04376865e-14, 18190.0445, -43.4485995], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""CH2X""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + + +entry( + index = 12, + label = "CH2OHX", + molecule = +""" +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[13.6992407, 0.00141127697, -2.6783469e-06, 2.31725865e-09, -7.55779555e-13, -15621.9329, -39.5967286], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.9928408, -2.22232177e-05, 4.3012071e-08, -2.46358334e-11, 4.65611636e-15, -15672.516, -40.9615025], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(300.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""CH2OHX""", + longDesc = +u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +""", +) + From c61ab89ef48faef7b772c3e636d9f2c98cf94759 Mon Sep 17 00:00:00 2001 From: ssun30 Date: Tue, 29 Jul 2025 18:54:40 -0400 Subject: [PATCH 03/11] [Echem] Added Cu3Sn(0001) surface --- input/surface/libraries/metal.py | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) diff --git a/input/surface/libraries/metal.py b/input/surface/libraries/metal.py index bf512c5077..75cd0e1305 100644 --- a/input/surface/libraries/metal.py +++ b/input/surface/libraries/metal.py @@ -429,3 +429,22 @@ Lattice constant using PW91 is a=2.85 Angstrom. """, ) + +entry( + index = 22, + label = "Cu3Sn0001", + bindingEnergies = { + 'H': (-2.3766, 'eV/molecule'), + 'C': (-4.2480, 'eV/molecule'), + 'N': (-3.3060, 'eV/molecule'), + 'O': (-4.1415, 'eV/molecule'), + }, + surfaceSiteDensity = (1.4319e-09, 'mol/cm^2'), + facet = "0001", + metal = "Cu3Sn", + shortDesc = """Cu3Sn(0001)""", + longDesc = +""" +Calculated by Colin Gallagher and Su Sun at Northeastern University. Only Cu sites considered as active adsorption sites from thermodynamics analysis. +""", +) From 7597e713ba7d03f954da149f90d70634ebeb570f Mon Sep 17 00:00:00 2001 From: ssun30 Date: Tue, 29 Jul 2025 20:25:16 -0400 Subject: [PATCH 04/11] [Echem] Changed CO2RR Ag111 DFT Thermo Library to Liquid Thermo Library. This prevents RMG from applying solvent corrections twice. --- .../libraries/CO2RR_Adsorbates_Ag111.py | 53 ++++++++++--------- 1 file changed, 27 insertions(+), 26 deletions(-) diff --git a/input/thermo/libraries/CO2RR_Adsorbates_Ag111.py b/input/thermo/libraries/CO2RR_Adsorbates_Ag111.py index 725708cf59..f061f13dc9 100644 --- a/input/thermo/libraries/CO2RR_Adsorbates_Ag111.py +++ b/input/thermo/libraries/CO2RR_Adsorbates_Ag111.py @@ -2,6 +2,7 @@ # encoding: utf-8 name = "CO2RR_Adsorbates_Ag111" +solvent = "water" shortDesc = u"Place holder for short description" longDesc = u""" Place holder for long description @@ -10,7 +11,7 @@ entry( index = 0, label = "CHX", - molecule = + molecule = """ 1 C u0 p0 c0 {2,S} {3,T} 2 H u0 p0 c0 {1,S} @@ -25,7 +26,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""CHX""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) @@ -34,7 +35,7 @@ entry( index = 1, label = "COX", - molecule = + molecule = """ 1 O u0 p2 c0 {2,D} 2 C u0 p0 c0 {1,D} {3,D} @@ -49,7 +50,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""COX""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) @@ -58,7 +59,7 @@ entry( index = 2, label = "HCOOH", - molecule = + molecule = """ 1 O u0 p2 c0 {2,D} 2 C u0 p0 c0 {1,D} {3,S} {4,S} @@ -75,7 +76,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""HCOOH""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) @@ -84,7 +85,7 @@ entry( index = 3, label = "COHX", - molecule = + molecule = """ 1 O u0 p2 c0 {2,S} {3,S} 2 C u0 p0 c0 {1,S} {4,T} @@ -100,7 +101,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""COHX""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) @@ -109,7 +110,7 @@ entry( index = 4, label = "CHOHX", - molecule = + molecule = """ 1 O u0 p2 c0 {2,S} {4,S} 2 C u0 p0 c0 {1,S} {3,S} {5,D} @@ -126,7 +127,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""CHOHX""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) @@ -135,7 +136,7 @@ entry( index = 5, label = "COOHX", - molecule = + molecule = """ 1 O u0 p2 c0 {3,S} {4,S} 2 O u0 p2 c0 {3,D} @@ -152,7 +153,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""COOHX""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) @@ -161,7 +162,7 @@ entry( index = 6, label = "HCOOX", - molecule = + molecule = """ 1 O u0 p2 c0 {3,S} {5,S} 2 O u0 p2 c0 {3,D} @@ -178,7 +179,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""HCOOX""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) @@ -187,7 +188,7 @@ entry( index = 7, label = "CX", - molecule = + molecule = """ 1 C u0 p0 c0 {2,Q} 2 X u0 p0 c0 {1,Q} @@ -201,7 +202,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""CX""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) @@ -210,7 +211,7 @@ entry( index = 8, label = "CH3X", - molecule = + molecule = """ 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 H u0 p0 c0 {1,S} @@ -227,7 +228,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""CH3X""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) @@ -236,7 +237,7 @@ entry( index = 9, label = "CHOX", - molecule = + molecule = """ 1 O u0 p2 c0 {2,D} 2 C u0 p0 c0 {1,D} {3,S} {4,S} @@ -252,7 +253,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""CHOX""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) @@ -261,7 +262,7 @@ entry( index = 10, label = "CH4", - molecule = + molecule = """ 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 H u0 p0 c0 {1,S} @@ -278,7 +279,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""CH4""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) @@ -287,7 +288,7 @@ entry( index = 11, label = "CH2X", - molecule = + molecule = """ 1 C u0 p0 c0 {2,S} {3,S} {4,D} 2 H u0 p0 c0 {1,S} @@ -303,7 +304,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""CH2X""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) @@ -312,7 +313,7 @@ entry( index = 12, label = "CH2OHX", - molecule = + molecule = """ 1 O u0 p2 c0 {2,S} {5,S} 2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} @@ -330,7 +331,7 @@ Tmax=(2000.0, 'K'), ), shortDesc = u"""CH2OHX""", - longDesc = + longDesc = u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University """, ) From 7d3b0310c1601bac18bcabfbd1c69d1cf4a774ff Mon Sep 17 00:00:00 2001 From: ssun30 Date: Fri, 24 Jan 2025 16:31:32 -0500 Subject: [PATCH 05/11] [Echem] Added CO2RR Ag111 DFT Kinetics Library --- .../libraries/CO2RR_DFT_Ag111/dictionary.txt | 81 ++++++++ .../libraries/CO2RR_DFT_Ag111/reactions.py | 181 ++++++++++++++++++ 2 files changed, 262 insertions(+) create mode 100644 input/kinetics/libraries/CO2RR_DFT_Ag111/dictionary.txt create mode 100644 input/kinetics/libraries/CO2RR_DFT_Ag111/reactions.py diff --git a/input/kinetics/libraries/CO2RR_DFT_Ag111/dictionary.txt b/input/kinetics/libraries/CO2RR_DFT_Ag111/dictionary.txt new file mode 100644 index 0000000000..7c4f8ae8a8 --- /dev/null +++ b/input/kinetics/libraries/CO2RR_DFT_Ag111/dictionary.txt @@ -0,0 +1,81 @@ + +X +1 X u0 p0 c0 + +proton +1 H u0 p0 c+1 + +e +1 e u0 p0 c-1 + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CO2X +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +4 X u0 p0 c0 + +CO2HX +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {3,S} + +CHO2X +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 X u0 p0 c0 {1,S} + +OCX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,D} + +HCOOHX +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 + +CHOX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,S} + +XCHOH +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,S} + +CH2OX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 + +XCH2OH +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} + +XCH2 +1 H u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,D} diff --git a/input/kinetics/libraries/CO2RR_DFT_Ag111/reactions.py b/input/kinetics/libraries/CO2RR_DFT_Ag111/reactions.py new file mode 100644 index 0000000000..2f09e8a61c --- /dev/null +++ b/input/kinetics/libraries/CO2RR_DFT_Ag111/reactions.py @@ -0,0 +1,181 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "CO2RR_DFT_Ag111" +shortDesc = u"Calculated by Manish Kumar Kothakonda at Northeastern University" +longDesc = u""" +Place holder for long description +""" + + +entry( + index = 1, + label = "CO2X + proton <=> CO2HX", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.62, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.0, 'V'), # reference potential + Ea = (0.75, 'eV/molecule'), # activation energy + Tmin = (298, 'K'), + Tmax = (3000, 'K'), + electrons = 1, # electron stochiometric coeff + ), + shortDesc = u"""CO2RR_Ag111""", + longDesc = u"""Calculated by Manish Kumar Kothakonda""", + metal = "Ag", + facet = "111", +) + +entry( + index = 2, + label = "CO2X + proton <=> CHO2X", + kinetics = SurfaceChargeTransfer( + alpha = 0.46, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.0, 'V'), # reference potential + Ea = (1.25, 'eV/molecule'), # activation energy + Tmin = (298, 'K'), + Tmax = (3000, 'K'), + electrons = 1, # electron stochiometric coeff + ), + shortDesc = u"""CO2RR_Ag111""", + longDesc = u"""Calculated by Manish Kumar Kothakonda""", + metal = "Ag", + facet = "111", +) + +entry( + index = 3, + label = "CO2HX + proton <=> OCX + H2O", + kinetics = SurfaceChargeTransfer( + alpha = 0.36, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.0, 'V'), # reference potential + Ea = (0.25, 'eV/molecule'), # activation energy + Tmin = (298, 'K'), + Tmax = (3000, 'K'), + electrons = 1, # electron stochiometric coeff + ), + shortDesc = u"""CO2RR_Ag111""", + longDesc = u"""Calculated by Manish Kumar Kothakonda""", + metal = "Ag", + facet = "111", +) + +entry( + index = 4, + label = "CO2HX + proton <=> HCOOHX", + kinetics = SurfaceChargeTransfer( + alpha = 0.62, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.0, 'V'), # reference potential + Ea = (2.40, 'eV/molecule'), # activation energy + Tmin = (298, 'K'), + Tmax = (3000, 'K'), + electrons = 1, # electron stochiometric coeff + ), + shortDesc = u"""CO2RR_Ag111""", + longDesc = u"""Calculated by Manish Kumar Kothakonda""", + metal = "Ag", + facet = "111", +) + +entry( + index = 5, + label = "CHO2X + proton <=> HCOOHX", + kinetics = SurfaceChargeTransfer( + alpha = 0.12, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.0, 'V'), # reference potential + Ea = (2.64, 'eV/molecule'), # activation energy + Tmin = (298, 'K'), + Tmax = (3000, 'K'), + electrons = 1, # electron stochiometric coeff + ), + shortDesc = u"""CO2RR_Ag111""", + longDesc = u"""Calculated by Manish Kumar Kothakonda""", + metal = "Ag", + facet = "111", +) + +entry( + index = 6, + label = "OCX + proton <=> CHOX", + kinetics = SurfaceChargeTransfer( + alpha = 0.49, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.0, 'V'), # reference potential + Ea = (0.45, 'eV/molecule'), # activation energy + Tmin = (298, 'K'), + Tmax = (3000, 'K'), + electrons = 1, # electron stochiometric coeff + ), + shortDesc = u"""CO2RR_Ag111""", + longDesc = u"""Calculated by Manish Kumar Kothakonda""", + metal = "Ag", + facet = "111", +) + +entry( + index = 7, + label = "CHOX + proton <=> XCHOH", + kinetics = SurfaceChargeTransfer( + alpha = 0.71, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.0, 'V'), # reference potential + Ea = (2.14, 'eV/molecule'), # activation energy + Tmin = (298, 'K'), + Tmax = (3000, 'K'), + electrons = 1, # electron stochiometric coeff + ), + shortDesc = u"""CO2RR_Ag111""", + longDesc = u"""Calculated by Manish Kumar Kothakonda""", + metal = "Ag", + facet = "111", +) + +entry( + index = 8, + label = "CHOX + proton <=> CH2OX", + kinetics = SurfaceChargeTransfer( + alpha = 0.36, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.0, 'V'), # reference potential + Ea = (2.60, 'eV/molecule'), # activation energy + Tmin = (298, 'K'), + Tmax = (3000, 'K'), + electrons = 1, # electron stochiometric coeff + ), + shortDesc = u"""CO2RR_Ag111""", + longDesc = u"""Calculated by Manish Kumar Kothakonda""", + metal = "Ag", + facet = "111", +) + +entry( + index = 9, + label = "XCH2OH + proton <=> XCH2 + H2O", + kinetics = SurfaceChargeTransfer( + alpha = 0.19, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.0, 'V'), # reference potential + Ea = (0.79, 'eV/molecule'), # activation energy + Tmin = (298, 'K'), + Tmax = (3000, 'K'), + electrons = 1, # electron stochiometric coeff + ), + shortDesc = u"""CO2RR_Ag111""", + longDesc = u"""Calculated by Manish Kumar Kothakonda""", + metal = "Ag", + facet = "111", +) From 2d87d3d7590f79d6369d1bb81764d131a89b5704 Mon Sep 17 00:00:00 2001 From: Torrie01 Date: Mon, 6 Apr 2026 17:43:29 -0400 Subject: [PATCH 06/11] [echem] Add Cu(111) and Cu3Sn(0001) thermo data for CO2RR --- .../libraries/CO2RR_Adsorbates_Cu111.py | 556 ++++++++++++++++++ .../libraries/CO2RR_Adsorbates_Cu3Sn0001.py | 391 ++++++++++++ 2 files changed, 947 insertions(+) create mode 100644 input/thermo/libraries/CO2RR_Adsorbates_Cu111.py create mode 100644 input/thermo/libraries/CO2RR_Adsorbates_Cu3Sn0001.py diff --git a/input/thermo/libraries/CO2RR_Adsorbates_Cu111.py b/input/thermo/libraries/CO2RR_Adsorbates_Cu111.py new file mode 100644 index 0000000000..8f959946b6 --- /dev/null +++ b/input/thermo/libraries/CO2RR_Adsorbates_Cu111.py @@ -0,0 +1,556 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "CO2RR_Adsorbates_Cu111" +solvent = "water" +shortDesc = u"Place holder for short description" +longDesc = u""" +Place holder for long description +""" + +entry( + index = 0, + label = "CH2OHX", + molecule = +""" +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.472735789, 0.0241008939, -2.46801184e-05, 1.37773161e-08, -3.0813789e-12, -21157.4578, 2.60923861], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.5681808, -0.00792065082, 1.40261804e-05, -7.39838131e-09, 1.31411936e-12, -23729.4054, -48.4995382], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""CH2OHX""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu", + facet = "111", +) + + +entry( + index = 1, + label = "CH2X", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.466416892, 0.0226076886, -3.69343557e-05, 3.09744704e-08, -9.99641342e-12, 8004.29404, -3.72629114], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.09877494, -0.00433095407, 7.66695886e-06, -4.02988705e-09, 7.12914077e-13, 6583.37634, -35.9122248], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""CH2X""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu", + facet = "111", +) + + +entry( + index = 2, + label = "CH3X", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.797287316, 0.0196521154, -2.31595564e-05, 1.66221917e-08, -4.97799024e-12, -3111.00157, -4.77956538], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.91016513, -0.00741666648, 1.31686499e-05, -6.96776478e-09, 1.239664e-12, -5144.93228, -45.607756], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""CH3X""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu", + facet = "111", +) + + +entry( + index = 3, + label = "CHOHX", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.41019307, 0.0224007435, -2.72300418e-05, 1.76532667e-08, -4.60273486e-12, -11957.2586, -6.3198189], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.6152098, -0.00536925487, 9.50116088e-06, -5.00366325e-09, 8.87974014e-13, -13954.9197, -47.4140367], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""CHOHX""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu", + facet = "111", +) + + +entry( + index = 4, + label = "CHOX", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.37863592, 0.012408481, -1.25801919e-05, 7.24790581e-09, -1.8141235e-12, -13935.0226, -9.04256939], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.62620563, -0.00385204041, 6.94355702e-06, -3.75812385e-09, 6.81108837e-13, -15307.787, -35.7479814], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""CHOX""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu", + facet = "111", +) + + +entry( + index = 5, + label = "CHX", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.08855354, 0.0294663183, -5.2247455e-05, 4.3854041e-08, -1.3978891e-11, 15687.781, 6.79987743], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[4.98902907, -0.00223592875, 3.9741247e-06, -2.09265476e-09, 3.70889503e-13, 14337.5132, -26.7707539], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""CHX""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu", + facet = "111", +) + + +entry( + index = 6, + label = "COCHOX", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 X u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.93949246, 0.0256383446, -2.77539412e-05, 1.63477437e-08, -4.11348733e-12, -34804.6135, -3.52046277], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.0315845, -0.00610743143, 1.11113129e-05, -6.09316938e-09, 1.11585568e-12, -37414.5425, -54.7480472], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""COCHOX""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu", + facet = "111", +) + + +entry( + index = 7, + label = "COHX", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {2,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.88601171, 0.0175443623, -2.3496585e-05, 1.60954951e-08, -4.3767108e-12, -10766.6389, -8.99891253], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.64233194, -0.00292695859, 5.17262432e-06, -2.71697657e-09, 4.81552239e-13, -12112.2365, -37.5691896], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""COHX""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu", + facet = "111", +) + + +entry( + index = 8, + label = "COOHX", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.05917125, 0.0219066236, -2.43200647e-05, 1.36437162e-08, -3.01907804e-12, -48232.3178, 0.75905578], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.25517481, -0.00446613856, 8.00866345e-06, -4.303982e-09, 7.76650481e-13, -50290.4042, -40.6148991], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""COOHX""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu", + facet = "111", +) + + +entry( + index = 9, + label = "COX", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.52678302, 0.00519878526, -6.77403179e-06, 5.45808928e-09, -1.86754692e-12, -22933.4167, -15.777435], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[5.53299166, -0.00147915536, 2.70209812e-06, -1.4866849e-09, 2.72829319e-13, -23451.2467, -25.9161271], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""COX""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu", + facet = "111", +) + + +entry( + index = 10, + label = "OCH2CH3X", + molecule = +""" +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.526183454, 0.0258797543, -4.36025144e-06, -1.14542255e-08, 6.25217239e-12, -36161.4155, 3.24649437], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[16.8038419, -0.0159680235, 2.8516839e-05, -1.52454216e-08, 2.73639731e-12, -40823.2612, -81.6436784], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""OCH2CH3X""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu", + facet = "111", +) + + +entry( + index = 11, + label = "OCHCH2OHX", + molecule = +""" +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.09646829, 0.0237384116, -3.87127221e-06, -1.13323939e-08, 6.16656379e-12, -46953.0529, -4.1727781], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[17.7632799, -0.0135012658, 2.41421777e-05, -1.29323226e-08, 2.32590842e-12, -51169.7292, -80.7610976], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""OCHCH2OHX""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu", + facet = "111", +) + + +entry( + index = 12, + label = "OCHCH2X", + molecule = +""" +1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.628328912, 0.0328527253, -3.1908806e-05, 1.59572749e-08, -3.05474396e-12, -23681.7878, 7.83815501], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.1893158, -0.00985950398, 1.76359697e-05, -9.44590688e-09, 1.69824677e-12, -27258.0458, -62.3914324], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""OCHCH2X""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu", + facet = "111", +) + + +entry( + index = 13, + label = "OCHCH3X", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.93148616, 0.0156994161, 5.27680207e-06, -1.57739035e-08, 6.86352711e-12, -27771.7175, -4.21488209], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.9647333, -0.0130728691, 2.33574302e-05, -1.24959647e-08, 2.24399815e-12, -31341.2771, -67.5434017], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""OCHCH3X""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu", + facet = "111", +) + + +entry( + index = 14, + label = "OCHCHOHX", + molecule = +""" +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {4,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.00911478161, 0.0397758564, -4.14240749e-05, 2.21262211e-08, -4.59902949e-12, -44975.5239, 5.06918604], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[15.8574169, -0.0102903723, 1.83673581e-05, -9.80550942e-09, 1.75919459e-12, -49009.9016, -75.1821401], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""OCHCHOHX""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu", + facet = "111", +) + + +entry( + index = 15, + label = "OCHCHX", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 X u0 p0 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.276809443, 0.0301374978, -3.16219676e-05, 1.72227608e-08, -3.75111053e-12, -18198.9697, -1.71302897], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.2388819, -0.00757866622, 1.36344476e-05, -7.36324538e-09, 1.33257199e-12, -21258.6668, -62.3317273], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""OCHCHX""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu", + facet = "111", +) + + +entry( + index = 16, + label = "OCHOCHX", + molecule = +""" +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 X u0 p0 c0 {1,S} +8 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.188361028, 0.0359884107, -3.77327255e-05, 2.00961226e-08, -4.20161128e-12, -41417.7273, 5.73697635], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.933618, -0.00846409226, 1.52416698e-05, -8.24316109e-09, 1.493801e-12, -45025.8482, -65.8263189], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""OCHOCHX""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu", + facet = "111", +) + + +entry( + index = 17, + label = "OCHOX", + molecule = +""" +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 X u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.6663831, 0.0145773007, -7.54839692e-06, -1.28850802e-09, 1.76379918e-12, -56459.297, -1.41903333], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.15358298, -0.00545271031, 9.86437499e-06, -5.37406014e-09, 9.79390495e-13, -58557.4789, -40.2571999], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""OCHOX""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu", + facet = "111", +) + + +entry( + index = 18, + label = "XCOXCO", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 X u0 p0 c0 {3,S} +6 X u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.49554898, 0.0242026474, -3.27700315e-05, 2.26836821e-08, -6.38929534e-12, -25528.1387, -6.08127138], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.2047191, -0.00286178768, 5.28404531e-06, -2.95345619e-09, 5.49031049e-13, -27368.1643, -44.4858043], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""XCOXCO""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu", + facet = "111", +) diff --git a/input/thermo/libraries/CO2RR_Adsorbates_Cu3Sn0001.py b/input/thermo/libraries/CO2RR_Adsorbates_Cu3Sn0001.py new file mode 100644 index 0000000000..a0e637ea9a --- /dev/null +++ b/input/thermo/libraries/CO2RR_Adsorbates_Cu3Sn0001.py @@ -0,0 +1,391 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "CO2RR_Adsorbates_Cu3Sn0001" +solvent = "water" +shortDesc = u"Place holder for short description" +longDesc = u""" +Place holder for long description +""" + +entry( + index = 0, + label = "CHOX", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.74349313, 0.0148300711, -1.65536121e-05, 1.03768953e-08, -2.77422703e-12, -14068.2838, -8.10961736], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.60674062, -0.00396066968, 7.15100332e-06, -3.87857554e-09, 7.04121665e-13, -15569.5014, -37.7908267], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""CHOX""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu3Sn", + facet = "0001", +) + + +entry( + index = 1, + label = "COCHOX", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 X u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.51074428, 0.0220340273, -2.02688214e-05, 9.54750791e-09, -1.82176149e-12, -30765.8755, -4.81098828], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.9774317, -0.0061910143, 1.12437071e-05, -6.15372406e-09, 1.12529604e-12, -33288.3219, -53.2387915], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""COCHOX""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu3Sn", + facet = "0001", +) + + +entry( + index = 2, + label = "COOHX", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.57291532, 0.0239770732, -2.79387799e-05, 1.65750947e-08, -3.92695945e-12, -48808.2078, -6.7526346], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.2432721, -0.0045092048, 8.09079692e-06, -4.35111478e-09, 7.85594402e-13, -50956.2429, -50.3765829], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""COOHX""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu3Sn", + facet = "0001", +) + + +entry( + index = 3, + label = "COX", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.15374115, 0.00711964156, -1.13374895e-05, 1.00074377e-08, -3.47838511e-12, -19372.6808, -4.67420257], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[4.45424836, -0.00162230699, 2.9503086e-06, -1.61116576e-09, 2.93861513e-13, -19914.6116, -16.0376878], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""COX""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu3Sn", + facet = "0001", +) + + +entry( + index = 4, + label = "OCH2CH3X", + molecule = +""" +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.788155367, 0.0249548897, -2.96759698e-06, -1.24467075e-08, 6.52723015e-12, -34237.4683, 2.48957937], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[16.8164772, -0.0159260566, 2.84392268e-05, -1.52019708e-08, 2.72829405e-12, -38845.6552, -81.1844559], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""OCH2CH3X""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu3Sn", + facet = "0001", +) + + +entry( + index = 5, + label = "OCHCH2OHX", + molecule = +""" +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.97459822, 0.0242885566, -4.95324176e-06, -1.04154645e-08, 5.88135443e-12, -46058.3536, -4.8074186], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[17.7412996, -0.0135023109, 2.41363604e-05, -1.29228777e-08, 2.32333159e-12, -50287.6975, -81.8408018], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""OCHCH2OHX""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu3Sn", + facet = "0001", +) + + +entry( + index = 6, + label = "OCHCH2X", + molecule = +""" +1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.163426185, 0.0309141687, -2.93377835e-05, 1.44116925e-08, -2.69761991e-12, -22710.7822, 5.99423326], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.0987573, -0.00985382394, 1.7589596e-05, -9.39193391e-09, 1.68443623e-12, -26156.9338, -61.4743534], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""OCHCH2X""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu3Sn", + facet = "0001", +) + + +entry( + index = 7, + label = "OCHCH3X", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.00634079, 0.0152798875, 6.13476544e-06, -1.65540464e-08, 7.12691885e-12, -26918.8699, -4.30723606], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.9615622, -0.0130702141, 2.33503201e-05, -1.24906387e-08, 2.24283666e-12, -30476.5943, -67.2821044], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""OCHCH3X""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu3Sn", + facet = "0001", +) + + +entry( + index = 8, + label = "OCHCHOHX", + molecule = +""" +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {4,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.31738489, 0.0337353549, -3.07765911e-05, 1.35163088e-08, -1.94956551e-12, -41257.9069, -0.331264019], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[15.8143526, -0.0101891781, 1.81561425e-05, -9.67051827e-09, 1.73209325e-12, -45043.1443, -74.2060751], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""OCHCHOHX""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu3Sn", + facet = "0001", +) + + +entry( + index = 9, + label = "OCHCHX", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 X u0 p0 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.186083938, 0.0313033805, -3.31640683e-05, 1.83063923e-08, -4.06516487e-12, -16607.1771, -0.533154725], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.1682959, -0.00776604449, 1.39731944e-05, -7.54695754e-09, 1.3659676e-12, -19762.1543, -63.1133931], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""OCHCHX""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu3Sn", + facet = "0001", +) + + +entry( + index = 10, + label = "OCHOCHX", + molecule = +""" +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 X u0 p0 c0 {1,S} +8 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.0579249054, 0.0344787757, -3.46894579e-05, 1.74808247e-08, -3.37110895e-12, -40845.0891, 4.97109633], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.9289506, -0.00853520745, 1.53752974e-05, -8.32061068e-09, 1.50852866e-12, -44422.9436, -65.4843799], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""OCHOCHX""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu3Sn", + facet = "0001", +) + + +entry( + index = 11, + label = "OCHOX", + molecule = +""" +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 X u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.67220889, 0.0144593325, -7.37932862e-06, -1.33628765e-09, 1.74722736e-12, -57413.8836, -1.50759757], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.14577907, -0.00549354708, 9.94099598e-06, -5.41764493e-09, 9.87569455e-13, -59512.1847, -40.2901072], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""OCHOX""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu3Sn", + facet = "0001", +) + + +entry( + index = 12, + label = "XCOXCO", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 X u0 p0 c0 {3,S} +6 X u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.41884657, 0.0278294959, -3.94623871e-05, 2.87941258e-08, -8.50641432e-12, -26978.4777, -12.375979], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.0515201, -0.00331790688, 6.11806441e-06, -3.41065788e-09, 6.32647174e-13, -29007.55, -55.2010354], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), +), + shortDesc = u"""XCOXCO""", + longDesc = +u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +""", + metal = "Cu3Sn", + facet = "0001", +) From 480b87990855643577bac42cad022c35c94e9a2e Mon Sep 17 00:00:00 2001 From: Torrie01 Date: Thu, 23 Apr 2026 11:29:26 -0400 Subject: [PATCH 07/11] [echem] Updated descriptions for CO2RR adsorbates on Cu(111) and Cu3Sn(0001) --- .../libraries/CO2RR_Adsorbates_Cu111.py | 91 ++++++++++++++----- .../libraries/CO2RR_Adsorbates_Cu3Sn0001.py | 82 +++++++++++++---- 2 files changed, 133 insertions(+), 40 deletions(-) diff --git a/input/thermo/libraries/CO2RR_Adsorbates_Cu111.py b/input/thermo/libraries/CO2RR_Adsorbates_Cu111.py index 8f959946b6..e2e3946cee 100644 --- a/input/thermo/libraries/CO2RR_Adsorbates_Cu111.py +++ b/input/thermo/libraries/CO2RR_Adsorbates_Cu111.py @@ -2,10 +2,55 @@ # encoding: utf-8 name = "CO2RR_Adsorbates_Cu111" -solvent = "water" -shortDesc = u"Place holder for short description" -longDesc = u""" -Place holder for long description +shortDesc = "CO2RR adsorbate thermochemistry on Cu(111) from DFT" +longDesc = """ +NASA polynomial thermochemistry for C1 and C2 adsorbate intermediates +relevant to electrochemical CO2 reduction (CO2RR) on Cu(111). Species +include CHX, CH2X, CH3X, CHOX, CHOHX, CH2OHX, COX, COHX, COOHX, OCHOX, +COCHOX, OCHCHX, OCHCH2X, OCHCH3X, OCHCHOHX, OCHCH2OHX, OCHOCHX, OCH2CH3X, +and the C-C coupled XCOXCO dimer. Adsorbates are labeled with a trailing +or interleaved 'X' to indicate surface binding sites, per RMG conventions. + +DFT (Colin Gallagher, Northeastern): VASP with PBE + Grimme D3 zero-damping +(IVDW = 12) and PAW pseudopotentials. A two-stage protocol was used: +initial geometries were pre-optimized at ENCUT = 400 eV with a 3x3x1 +Monkhorst-Pack k-mesh, then fully re-relaxed to force convergence at +tighter settings of ENCUT = 500 eV and 4x4x1 k-mesh (IBRION = 2, +EDIFFG = -0.03 eV/A). All final energies - adsorbate slabs, bare-slab +reference, and vibrational frequencies - were computed at the tight +settings. Other parameters: 1st order Methfessel-Paxton smearing +(ISMEAR = 1) with a smearing width of 0.1 eV, ISPIN = 2, +EDIFF = 1E-6 eV, no dipole correction. Slab: 4x4 Cu(111), 4 layers +(64 Cu), bottom 2 fixed and top 2 relaxed, in-plane area 86.32 A^2, +~18 A vacuum. Harmonic frequencies from finite differences (IBRION = 5, +NFREE = 2, POTIM = 0.015 A) on the free atoms (adsorbate + top 2 layers). + +Post-processing and thermo (Torrie Asifor) via the Westgroup pipeline +(adapted from input_generator.py and compute_NASA_for_adsorbates): VASP +outputs converted to ASE .traj and inspected; vibrational frequencies +and ZPEs consolidated into per-species zpe_log_.txt files; +imaginary modes replaced with 12 cm^-1. Heat of formation at 0 K was +computed from a thermochemical cycle against CH4, H2O, and H2 references +(ATcT: h0_CH4 = -66.556 kJ/mol, h0_H2O = -238.938 kJ/mol, +h0_H2 = 0.0 kJ/mol). Reference gas electronic energies were read from the +final frame of each gas's ads_vib.traj at the same PBE+D3 level as the +slabs (displaced rather than relaxed geometries, a systematic ~1 kJ/mol +offset shared across all species); hard-coded ZPEs ZPE_CH4 = 1.196 eV, +ZPE_H2 = 0.277 eV, ZPE_H2O = 0.609 eV were used. Partition functions +were evaluated over 298.15-2000 K with the harmonic oscillator +approximation; when an adsorbate's two lowest modes fall below 100 cm^-1 +they are replaced by a 2D-gas translational model using a legacy per-site +area of 6.90 A^2/site inherited from earlier 3x3 Cu(111) workflows (vs. +the actual 5.40 A^2/site for this 4x4 slab, a ~0.6 kJ/mol shift at 298 K). +NASA polynomials were fit in two ranges (298-1000 K, 1000-2000 K) by +least-squares regression of Cp/R with enthalpy and entropy matched at +298.15 K and continuity enforced at 1000 K. Heats of formation were +corrected from 0 K to 298 K using tabulated atomic H(298)-H(0) increments. + +Intended as a supporting thermo reference for RMG-generated CO2RR +mechanisms on Cu(111), where extensive benchmarks exist. Uncertainty is +consistent with typical PBE+D3 performance on transition-metal adsorbates +(~0.2 eV, ~20 kJ/mol per species). """ entry( @@ -30,7 +75,7 @@ ), shortDesc = u"""CH2OHX""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu", facet = "111", @@ -57,7 +102,7 @@ ), shortDesc = u"""CH2X""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu", facet = "111", @@ -85,7 +130,7 @@ ), shortDesc = u"""CH3X""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu", facet = "111", @@ -113,7 +158,7 @@ ), shortDesc = u"""CHOHX""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu", facet = "111", @@ -140,7 +185,7 @@ ), shortDesc = u"""CHOX""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu", facet = "111", @@ -166,7 +211,7 @@ ), shortDesc = u"""CHX""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu", facet = "111", @@ -195,7 +240,7 @@ ), shortDesc = u"""COCHOX""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu", facet = "111", @@ -222,7 +267,7 @@ ), shortDesc = u"""COHX""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu", facet = "111", @@ -250,7 +295,7 @@ ), shortDesc = u"""COOHX""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu", facet = "111", @@ -276,7 +321,7 @@ ), shortDesc = u"""COX""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu", facet = "111", @@ -308,7 +353,7 @@ ), shortDesc = u"""OCH2CH3X""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu", facet = "111", @@ -340,7 +385,7 @@ ), shortDesc = u"""OCHCH2OHX""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu", facet = "111", @@ -370,7 +415,7 @@ ), shortDesc = u"""OCHCH2X""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu", facet = "111", @@ -401,7 +446,7 @@ ), shortDesc = u"""OCHCH3X""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu", facet = "111", @@ -432,7 +477,7 @@ ), shortDesc = u"""OCHCHOHX""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu", facet = "111", @@ -461,7 +506,7 @@ ), shortDesc = u"""OCHCHX""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu", facet = "111", @@ -492,7 +537,7 @@ ), shortDesc = u"""OCHOCHX""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu", facet = "111", @@ -520,7 +565,7 @@ ), shortDesc = u"""OCHOX""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu", facet = "111", @@ -549,7 +594,7 @@ ), shortDesc = u"""XCOXCO""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu", facet = "111", diff --git a/input/thermo/libraries/CO2RR_Adsorbates_Cu3Sn0001.py b/input/thermo/libraries/CO2RR_Adsorbates_Cu3Sn0001.py index a0e637ea9a..908077535a 100644 --- a/input/thermo/libraries/CO2RR_Adsorbates_Cu3Sn0001.py +++ b/input/thermo/libraries/CO2RR_Adsorbates_Cu3Sn0001.py @@ -2,10 +2,58 @@ # encoding: utf-8 name = "CO2RR_Adsorbates_Cu3Sn0001" -solvent = "water" -shortDesc = u"Place holder for short description" -longDesc = u""" -Place holder for long description +shortDesc = "CO2RR adsorbate thermochemistry on Cu3Sn(0001) from DFT" +longDesc = """ +NASA polynomial thermochemistry for C1 and C2 adsorbate intermediates +relevant to electrochemical CO2 reduction (CO2RR) on the Cu3Sn(0001) +surface of the epsilon-Cu3Sn intermetallic. Species include CHOX, COX, +COOHX, OCHOX, COCHOX, the C-C coupled XCOXCO dimer, and the C2 alkoxy +and enol intermediates OCHCHX, OCHCH2X, OCHCH3X, OCHCHOHX, OCHCH2OHX, +OCHOCHX, and OCH2CH3X. Adsorbates are labeled with a trailing or +interleaved 'X' to indicate surface binding sites, per RMG conventions. + +DFT (Colin Gallagher, Northeastern): VASP with PBE + Grimme D3 zero-damping +(IVDW = 12) and PAW pseudopotentials. A two-stage protocol was used: +initial geometries were pre-optimized at ENCUT = 400 eV with a 3x3x1 +Monkhorst-Pack k-mesh, then fully re-relaxed to force convergence at +tighter settings of ENCUT = 500 eV and 4x4x1 k-mesh (IBRION = 2, +EDIFFG = -0.03 eV/A). All final energies - adsorbate slabs, bare-slab +reference, and vibrational frequencies - were computed at the tight +settings. Other parameters: 1st order Methfessel-Paxton smearing +(ISMEAR = 1) with a smearing width of 0.1 eV, ISPIN = 2, +EDIFF = 1E-6 eV, no dipole correction. Slab: hexagonal Cu3Sn(0001) +supercell with 48 Cu + 16 Sn across 5 layers (bottom 3 fixed, top 2 +relaxed), in-plane area 104.37 A^2, ~17 A vacuum. Harmonic frequencies +from finite differences (IBRION = 5, NFREE = 2, POTIM = 0.015 A) on the +free atoms (adsorbate + top 2 layers). + +Post-processing and thermo (Torrie Asifor) via the Westgroup pipeline +(adapted from input_generator.py and compute_NASA_for_adsorbates): VASP +outputs converted to ASE .traj and inspected; vibrational frequencies +and ZPEs consolidated into per-species zpe_log_.txt files; +imaginary modes replaced with 12 cm^-1. Heat of formation at 0 K was +computed from a thermochemical cycle against CH4, H2O, and H2 references +(ATcT: h0_CH4 = -66.556 kJ/mol, h0_H2O = -238.938 kJ/mol, +h0_H2 = 0.0 kJ/mol). Reference gas electronic energies were read from the +final frame of each gas's ads_vib.traj at the same PBE+D3 level as the +slabs (displaced rather than relaxed geometries, a systematic ~1 kJ/mol +offset shared across all species); hard-coded ZPEs ZPE_CH4 = 1.196 eV, +ZPE_H2 = 0.277 eV, ZPE_H2O = 0.609 eV were used. Partition functions +were evaluated over 298.15-2000 K with the harmonic oscillator +approximation; when an adsorbate's two lowest modes fall below 100 cm^-1 +they are replaced by a 2D-gas translational model using a legacy per-site +area of 6.90 A^2/site inherited from earlier 3x3 Cu(111) workflows (vs. +the actual 6.52 A^2/site for this Cu3Sn slab, a ~0.15 kJ/mol shift at +298 K). NASA polynomials were fit in two ranges (298-1000 K, +1000-2000 K) by least-squares regression of Cp/R with enthalpy and +entropy matched at 298.15 K and continuity enforced at 1000 K. Heats of +formation were corrected from 0 K to 298 K using tabulated atomic +H(298)-H(0) increments. + +Primary DFT-based thermo reference for RMG-generated CO2RR mechanisms on +Cu3Sn(0001) in the Westgroup automated microkinetic modeling pipeline. +Uncertainty is consistent with typical PBE+D3 performance on +transition-metal adsorbates (~0.2 eV, ~20 kJ/mol per species). """ entry( @@ -28,7 +76,7 @@ ), shortDesc = u"""CHOX""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu3Sn", facet = "0001", @@ -57,7 +105,7 @@ ), shortDesc = u"""COCHOX""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu3Sn", facet = "0001", @@ -85,7 +133,7 @@ ), shortDesc = u"""COOHX""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu3Sn", facet = "0001", @@ -111,7 +159,7 @@ ), shortDesc = u"""COX""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu3Sn", facet = "0001", @@ -143,7 +191,7 @@ ), shortDesc = u"""OCH2CH3X""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu3Sn", facet = "0001", @@ -175,7 +223,7 @@ ), shortDesc = u"""OCHCH2OHX""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu3Sn", facet = "0001", @@ -205,7 +253,7 @@ ), shortDesc = u"""OCHCH2X""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu3Sn", facet = "0001", @@ -236,7 +284,7 @@ ), shortDesc = u"""OCHCH3X""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu3Sn", facet = "0001", @@ -267,7 +315,7 @@ ), shortDesc = u"""OCHCHOHX""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu3Sn", facet = "0001", @@ -296,7 +344,7 @@ ), shortDesc = u"""OCHCHX""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu3Sn", facet = "0001", @@ -327,7 +375,7 @@ ), shortDesc = u"""OCHOCHX""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu3Sn", facet = "0001", @@ -355,7 +403,7 @@ ), shortDesc = u"""OCHOX""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu3Sn", facet = "0001", @@ -384,7 +432,7 @@ ), shortDesc = u"""XCOXCO""", longDesc = -u"""Calculated by Torrie Asifor at Northeastern University using Statistical Mechanics. Based on DFT calculations by Colin Gallagher at Northeastern University +u""" """, metal = "Cu3Sn", facet = "0001", From 2e8147c41ab5dfc3d863e69454c65894e3b5f443 Mon Sep 17 00:00:00 2001 From: ssun30 Date: Tue, 28 Apr 2026 20:39:45 -0400 Subject: [PATCH 08/11] [echem] Updated recommended libraries and kinetics families for CO2RR --- input/kinetics/families/recommended.py | 30 +++++++++++++------------- input/recommended_libraries.yml | 25 ++++++++++++--------- 2 files changed, 30 insertions(+), 25 deletions(-) diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 6cc77909c5..d93797667b 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -152,7 +152,7 @@ 'Surface_Migration', } -# Electrochemical families! +# Electrochemical families. electrochem = { 'Surface_Proton_Electron_Reduction_Alpha', 'Surface_Proton_Electron_Reduction_Alpha_vdW', @@ -171,23 +171,23 @@ 'R_Addition_MultipleBond_Disprop', } -# CO2RR families +# Electrocatalytic CO2 Reduction families. surface_CO2 = { - 'Surface_Adsorption_Single', - 'Surface_Adsorption_vdW', - 'Surface_Adsorption_Dissociative', - 'Surface_Dissociation', 'Surface_Abstraction', - 'Surface_EleyRideal_Addition_Multiple_Bond', - 'Surface_Migration', - 'Surface_Dissociation_Double_vdW', - 'Surface_Addition_Single_vdW', - 'Surface_Dissociation_vdW', 'Surface_Abstraction_vdW', - 'Surface_Dissociation_Beta', - 'Surface_Adsorption_Bidentate', - 'Surface_Bidentate_Dissociation', - 'Surface_vdW_to_Bidentate', 'Surface_Abstraction_Single_vdW', + 'Surface_Abstraction_Beta_double_vdW', + 'Surface_Adsorption_Dissociative', 'Surface_Adsorption_Dissociative_Double', + 'Surface_Adsorption_vdW', + 'Surface_Dissociation', + 'Surface_Dissociation_Double_vdW', + 'Surface_Dissociation_vdW', + 'Surface_EleyRideal_Addition_Multiple_Bond', + 'Surface_Migration', + 'Surface_Proton_Electron_Reduction_Alpha', + 'Surface_Proton_Electron_Reduction_Alpha_vdW', + 'Surface_Proton_Electron_Reduction_Beta', + 'Surface_Proton_Electron_Reduction_Beta_vdW', + 'Surface_Proton_Electron_Reduction_Beta_Dissociation', } diff --git a/input/recommended_libraries.yml b/input/recommended_libraries.yml index 235802a25e..7ef7ee2504 100644 --- a/input/recommended_libraries.yml +++ b/input/recommended_libraries.yml @@ -225,18 +225,18 @@ halogens: thermo: - Chlorinated_Hydrocarbons #Chlorinated hydrocarbons used to fit/validate Cl GAV's and non-NNI's - Chlorination #chlorinated species from many sources (CBS-QB3, Burcat, etc.), recommended as a secondary library for Chlorine models - - CHOBr_G4 #non-cyclic and cyclic closed & radical small molecules with at least 1 Br & C, H, O. G4 method. - - CHOClBr_G4 # non-cyclic, closed/radical, at least 1 Cl and 1 Br & C, H, O. G4 method. - - CHOCl_G4 # non-cyclic/cyclic, closed/radical, at least 1 Cl & C, H, O. G4 method. - - CHOFBr_G4 # non-cyclic, closed/radical, at least 1 F and 1 Br & C, H, O. G4 method. - - CHOFClBr_G4 # non-cyclic closed/radical, at least 1 F, 1 Cl, 1 Br & C, H, O. G4 method. - - CHOFCl_G4 # non-cyclic closed/radical, at least 1 F, 1 Cl & C, H, O. G4 method. - - CHOF_G4 # non-cyclic/cyclic closed/radical, at least 1 F & C, H, O. G4 method. + - CHOBr_G4 #non-cyclic and cyclic closed & radical small molecules with at least 1 Br & C, H, O. G4 method. + - CHOClBr_G4 # non-cyclic, closed/radical, at least 1 Cl and 1 Br & C, H, O. G4 method. + - CHOCl_G4 # non-cyclic/cyclic, closed/radical, at least 1 Cl & C, H, O. G4 method. + - CHOFBr_G4 # non-cyclic, closed/radical, at least 1 F and 1 Br & C, H, O. G4 method. + - CHOFClBr_G4 # non-cyclic closed/radical, at least 1 F, 1 Cl, 1 Br & C, H, O. G4 method. + - CHOFCl_G4 # non-cyclic closed/radical, at least 1 F, 1 Cl & C, H, O. G4 method. + - CHOF_G4 # non-cyclic/cyclic closed/radical, at least 1 F & C, H, O. G4 method. - Fluorine #thermo to pair with "NIST_Fluorine" kinetic library - halogens #to be used for F/Cl/Br-containing systems, various sources (i.e. G4/RRHO, ATcT) - - iodinated_Hydrocarbons - - 2-BTP_G4 #to pair with the 2-BTP thermo library. F- and Br-containing species, G4 level of theory, RRHO approx. - - 2-BTP #to use with "2-BTP" kinetic library. Computed with G3MP2B3 & G3B3 composite ab initio methods; Geometries, vib. freq.,and ZPE calculated at B3LYP/6–31G(d) level of theory. + - iodinated_Hydrocarbons + - 2-BTP_G4 #to pair with the 2-BTP thermo library. F- and Br-containing species, G4 level of theory, RRHO approx. + - 2-BTP #to use with "2-BTP" kinetic library. Computed with G3MP2B3 & G3B3 composite ab initio methods; Geometries, vib. freq.,and ZPE calculated at B3LYP/6–31G(d) level of theory. kinetics: - 2-BTP #flame suppression chemistry for 2-bromo-3,3,3-trifluoropropene - CH3Cl #chloromethane pyrolysis/oxidation and relevant H-abstraction reactions, combined with CRECK C1-C3 mechanism @@ -265,4 +265,9 @@ electrochem: - LithiumAnalogyKinetics - LithiumSurface - LithiumSurfaceAnalogy + - Surface_Proton_Electron_Reduction_Alpha + - Surface_Proton_Electron_Reduction_Alpha_vdW + - Surface_Proton_Electron_Reduction_Beta + - Surface_Proton_Electron_Reduction_Beta_vdW + - Surface_Proton_Electron_Reduction_Beta_Dissociation transport: [] From 050af17682502918c423c6c0c35beacac38091cf Mon Sep 17 00:00:00 2001 From: ssun30 Date: Tue, 28 Apr 2026 20:39:02 -0400 Subject: [PATCH 09/11] Updated descriptions for CO2RR adsorbates thermo Fixed an issue with bond orders in the CO2RR DFT Ag111 kinetics library --- .../libraries/CO2RR_DFT_Ag111/dictionary.txt | 2 +- .../libraries/CO2RR_Adsorbates_Ag111.py | 63 ++++++++++++++----- .../libraries/CO2RR_Adsorbates_Cu111.py | 25 ++++---- .../libraries/CO2RR_Adsorbates_Cu3Sn0001.py | 25 ++++---- 4 files changed, 77 insertions(+), 38 deletions(-) diff --git a/input/kinetics/libraries/CO2RR_DFT_Ag111/dictionary.txt b/input/kinetics/libraries/CO2RR_DFT_Ag111/dictionary.txt index 7c4f8ae8a8..1e622a904f 100644 --- a/input/kinetics/libraries/CO2RR_DFT_Ag111/dictionary.txt +++ b/input/kinetics/libraries/CO2RR_DFT_Ag111/dictionary.txt @@ -57,7 +57,7 @@ XCHOH 2 C u0 p0 c0 {1,S} {3,S} {5,D} 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} -5 X u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,D} CH2OX 1 O u0 p2 c0 {2,D} diff --git a/input/thermo/libraries/CO2RR_Adsorbates_Ag111.py b/input/thermo/libraries/CO2RR_Adsorbates_Ag111.py index f061f13dc9..6796cf3878 100644 --- a/input/thermo/libraries/CO2RR_Adsorbates_Ag111.py +++ b/input/thermo/libraries/CO2RR_Adsorbates_Ag111.py @@ -3,9 +3,42 @@ name = "CO2RR_Adsorbates_Ag111" solvent = "water" -shortDesc = u"Place holder for short description" +shortDesc = u"CO2RR adsorbate thermochemistry on Ag(111) from DFT" longDesc = u""" -Place holder for long description +NASA polynomial thermochemistry for C1 and C2 adsorbate intermediates +relevant to electrochemical CO2 reduction (CO2RR) on Ag(111). +Adsorbates are labeled with a trailing or interleaved 'X' to indicate +surface binding sites, per RMG conventions. + +DFT (Manish Kumar Kothakonda, Northeastern): VASP with PBE + Grimme D3 +zero-damping (IVDW = 12) and PAW pseudopotentials. +A two-stage protocol was used: +Initial geometries were pre-optimized at ENCUT = 400 eV with a 3x3x1 +Monkhorst-Pack k-mesh, then fully re-relaxed to force convergence at +tighter settings of ENCUT = 500 eV and 4x4x1 k-mesh (IBRION = 2, +EDIFFG = -0.03 eV/A). All final energies - adsorbate slabs, bare-slab +reference, and vibrational frequencies - were computed at the tight +settings. + +Post-processing and thermo (Su Sun) via the Westgroup pipeline +(adapted from input_generator.py and compute_NASA_for_adsorbates): VASP +outputs converted to ASE .traj and inspected; vibrational frequencies +and ZPEs consolidated into per-species zpe_log_.txt files; +imaginary modes replaced with 12 cm^-1. Heat of formation at 0 K was +computed from a thermochemical cycle against CH4, H2O, and H2 references +(ATcT: h0_CH4 = -66.556 kJ/mol, h0_H2O = -238.938 kJ/mol, +h0_H2 = 0.0 kJ/mol). Reference gas electronic energies were read from the +final frame of each gas's ads_vib.traj at the same PBE+D3 level as the +slabs (displaced rather than relaxed geometries, a systematic ~1 kJ/mol +offset shared across all species); hard-coded ZPEs ZPE_CH4 = 1.196 eV, +ZPE_H2 = 0.277 eV, ZPE_H2O = 0.609 eV were used. Partition functions +were evaluated over 298.15-2000 K with the harmonic oscillator +approximation; when an adsorbate's two lowest modes fall below 100 cm^-1 +they are replaced by a 2D-gas translational model. +NASA polynomials were fit in two ranges (298-1000 K, 1000-2000 K) by +least-squares regression of Cp/R with enthalpy and entropy +matched at 298.15 K and continuity enforced at 1000 K. Heats of formation +were corrected from 0 K to 298 K using tabulated atomic H(298)-H(0) increments. """ entry( @@ -27,7 +60,7 @@ ), shortDesc = u"""CHX""", longDesc = -u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +u""" """, ) @@ -51,7 +84,7 @@ ), shortDesc = u"""COX""", longDesc = -u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +u""" """, ) @@ -77,7 +110,7 @@ ), shortDesc = u"""HCOOH""", longDesc = -u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +u""" """, ) @@ -102,7 +135,7 @@ ), shortDesc = u"""COHX""", longDesc = -u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +u""" """, ) @@ -128,7 +161,7 @@ ), shortDesc = u"""CHOHX""", longDesc = -u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +u""" """, ) @@ -154,7 +187,7 @@ ), shortDesc = u"""COOHX""", longDesc = -u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +u""" """, ) @@ -180,7 +213,7 @@ ), shortDesc = u"""HCOOX""", longDesc = -u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +u""" """, ) @@ -203,7 +236,7 @@ ), shortDesc = u"""CX""", longDesc = -u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +u""" """, ) @@ -229,7 +262,7 @@ ), shortDesc = u"""CH3X""", longDesc = -u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +u""" """, ) @@ -254,7 +287,7 @@ ), shortDesc = u"""CHOX""", longDesc = -u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +u""" """, ) @@ -280,7 +313,7 @@ ), shortDesc = u"""CH4""", longDesc = -u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +u""" """, ) @@ -305,7 +338,7 @@ ), shortDesc = u"""CH2X""", longDesc = -u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +u""" """, ) @@ -332,7 +365,7 @@ ), shortDesc = u"""CH2OHX""", longDesc = -u"""Calculated by Su Sun at Northeastern University using Statistical Mechanics. Based on DFT calculations by Manish Kumar Kothakonda at Northeastern University +u""" """, ) diff --git a/input/thermo/libraries/CO2RR_Adsorbates_Cu111.py b/input/thermo/libraries/CO2RR_Adsorbates_Cu111.py index e2e3946cee..703db1a06c 100644 --- a/input/thermo/libraries/CO2RR_Adsorbates_Cu111.py +++ b/input/thermo/libraries/CO2RR_Adsorbates_Cu111.py @@ -2,6 +2,7 @@ # encoding: utf-8 name = "CO2RR_Adsorbates_Cu111" +solvent = "water" shortDesc = "CO2RR adsorbate thermochemistry on Cu(111) from DFT" longDesc = """ NASA polynomial thermochemistry for C1 and C2 adsorbate intermediates @@ -12,13 +13,15 @@ or interleaved 'X' to indicate surface binding sites, per RMG conventions. DFT (Colin Gallagher, Northeastern): VASP with PBE + Grimme D3 zero-damping -(IVDW = 12) and PAW pseudopotentials. A two-stage protocol was used: -initial geometries were pre-optimized at ENCUT = 400 eV with a 3x3x1 +(IVDW = 12) and PAW pseudopotentials. +A two-stage protocol was used: +Initial geometries were pre-optimized at ENCUT = 400 eV with a 3x3x1 Monkhorst-Pack k-mesh, then fully re-relaxed to force convergence at tighter settings of ENCUT = 500 eV and 4x4x1 k-mesh (IBRION = 2, EDIFFG = -0.03 eV/A). All final energies - adsorbate slabs, bare-slab reference, and vibrational frequencies - were computed at the tight -settings. Other parameters: 1st order Methfessel-Paxton smearing +settings. +Other parameters: 1st order Methfessel-Paxton smearing (ISMEAR = 1) with a smearing width of 0.1 eV, ISPIN = 2, EDIFF = 1E-6 eV, no dipole correction. Slab: 4x4 Cu(111), 4 layers (64 Cu), bottom 2 fixed and top 2 relaxed, in-plane area 86.32 A^2, @@ -282,7 +285,7 @@ 1 O u0 p2 c0 {3,S} {4,S} 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,S} {2,D} {5,S} -4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} 5 X u0 p0 c0 {3,S} """, thermo = NASA( @@ -309,7 +312,7 @@ """ 1 O u0 p2 c0 {2,D} 2 C u0 p0 c0 {1,D} {3,D} -3 X u0 p0 c0 {2,D} +3 X u0 p0 c0 {2,D} """, thermo = NASA( polynomials = [ @@ -373,7 +376,7 @@ 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {1,S} -9 X u0 p0 c0 +9 X u0 p0 c0 """, thermo = NASA( polynomials = [ @@ -427,14 +430,14 @@ label = "OCHCH3X", molecule = """ -1 O u0 p2 c0 {3,D} +1 O u0 p2 c0 {3,D} 2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} 3 C u0 p0 c0 {1,D} {2,S} {7,S} 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} -8 X u0 p0 c0 +8 X u0 p0 c0 """, thermo = NASA( polynomials = [ @@ -459,7 +462,7 @@ molecule = """ 1 O u0 p2 c0 {3,S} {8,S} -2 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {4,S} {7,S} 3 C u0 p0 c0 {1,S} {4,D} {5,S} 4 C u0 p0 c0 {2,S} {3,D} {6,S} 5 H u0 p0 c0 {3,S} @@ -519,7 +522,7 @@ molecule = """ 1 O u0 p2 c0 {3,S} {7,S} -2 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,S} {8,S} 3 C u0 p0 c0 {1,S} {4,D} {5,S} 4 C u0 p0 c0 {2,S} {3,D} {6,S} 5 H u0 p0 c0 {3,S} @@ -550,7 +553,7 @@ molecule = """ 1 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} 5 X u0 p0 c0 {1,S} diff --git a/input/thermo/libraries/CO2RR_Adsorbates_Cu3Sn0001.py b/input/thermo/libraries/CO2RR_Adsorbates_Cu3Sn0001.py index 908077535a..867e628e6e 100644 --- a/input/thermo/libraries/CO2RR_Adsorbates_Cu3Sn0001.py +++ b/input/thermo/libraries/CO2RR_Adsorbates_Cu3Sn0001.py @@ -2,6 +2,7 @@ # encoding: utf-8 name = "CO2RR_Adsorbates_Cu3Sn0001" +solvent = "water" shortDesc = "CO2RR adsorbate thermochemistry on Cu3Sn(0001) from DFT" longDesc = """ NASA polynomial thermochemistry for C1 and C2 adsorbate intermediates @@ -13,13 +14,15 @@ interleaved 'X' to indicate surface binding sites, per RMG conventions. DFT (Colin Gallagher, Northeastern): VASP with PBE + Grimme D3 zero-damping -(IVDW = 12) and PAW pseudopotentials. A two-stage protocol was used: -initial geometries were pre-optimized at ENCUT = 400 eV with a 3x3x1 +(IVDW = 12) and PAW pseudopotentials. +A two-stage protocol was used: +Initial geometries were pre-optimized at ENCUT = 400 eV with a 3x3x1 Monkhorst-Pack k-mesh, then fully re-relaxed to force convergence at tighter settings of ENCUT = 500 eV and 4x4x1 k-mesh (IBRION = 2, EDIFFG = -0.03 eV/A). All final energies - adsorbate slabs, bare-slab reference, and vibrational frequencies - were computed at the tight -settings. Other parameters: 1st order Methfessel-Paxton smearing +settings. +Other parameters: 1st order Methfessel-Paxton smearing (ISMEAR = 1) with a smearing width of 0.1 eV, ISPIN = 2, EDIFF = 1E-6 eV, no dipole correction. Slab: hexagonal Cu3Sn(0001) supercell with 48 Cu + 16 Sn across 5 layers (bottom 3 fixed, top 2 @@ -120,7 +123,7 @@ 1 O u0 p2 c0 {3,S} {4,S} 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,S} {2,D} {5,S} -4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} 5 X u0 p0 c0 {3,S} """, thermo = NASA( @@ -147,7 +150,7 @@ """ 1 O u0 p2 c0 {2,D} 2 C u0 p0 c0 {1,D} {3,D} -3 X u0 p0 c0 {2,D} +3 X u0 p0 c0 {2,D} """, thermo = NASA( polynomials = [ @@ -211,7 +214,7 @@ 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {1,S} -9 X u0 p0 c0 +9 X u0 p0 c0 """, thermo = NASA( polynomials = [ @@ -265,14 +268,14 @@ label = "OCHCH3X", molecule = """ -1 O u0 p2 c0 {3,D} +1 O u0 p2 c0 {3,D} 2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} 3 C u0 p0 c0 {1,D} {2,S} {7,S} 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} -8 X u0 p0 c0 +8 X u0 p0 c0 """, thermo = NASA( polynomials = [ @@ -297,7 +300,7 @@ molecule = """ 1 O u0 p2 c0 {3,S} {8,S} -2 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {4,S} {7,S} 3 C u0 p0 c0 {1,S} {4,D} {5,S} 4 C u0 p0 c0 {2,S} {3,D} {6,S} 5 H u0 p0 c0 {3,S} @@ -357,7 +360,7 @@ molecule = """ 1 O u0 p2 c0 {3,S} {7,S} -2 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,S} {8,S} 3 C u0 p0 c0 {1,S} {4,D} {5,S} 4 C u0 p0 c0 {2,S} {3,D} {6,S} 5 H u0 p0 c0 {3,S} @@ -388,7 +391,7 @@ molecule = """ 1 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} 5 X u0 p0 c0 {1,S} From 77dc30e20dd422f47e87a4db2758210c914c8d88 Mon Sep 17 00:00:00 2001 From: ssun30 Date: Tue, 28 Apr 2026 20:47:02 -0400 Subject: [PATCH 10/11] Removed dummy solvent from solvent library Undid trailing whitespace changes to solvent.py --- input/solvation/libraries/solvent.py | 454 ++++++++++++--------------- 1 file changed, 202 insertions(+), 252 deletions(-) diff --git a/input/solvation/libraries/solvent.py b/input/solvation/libraries/solvent.py index 8cb855e8ec..cb7a51534a 100644 --- a/input/solvation/libraries/solvent.py +++ b/input/solvation/libraries/solvent.py @@ -4,11 +4,11 @@ name = "Solvent Descriptors" shortDesc = u"" longDesc = u""" -Most of the Abraham (s_g, b_g, e_g, l_g, a_g, c_g) and Mintz solvent parameters (s_h, b_h, e_h, l_h, a_h, c_h) -are fitted using experimental solute parameter, solvation free energy, and solvation enthalpy data.Abraham solvent parameters +Most of the Abraham (s_g, b_g, e_g, l_g, a_g, c_g) and Mintz solvent parameters (s_h, b_h, e_h, l_h, a_h, c_h) +are fitted using experimental solute parameter, solvation free energy, and solvation enthalpy data.Abraham solvent parameters are used for solvation free energy (dGsolv) calculations, and Mintz solvent parameters are used for solvation enthalpy (dHsolv) calculations. The fitting is described in: - Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., + Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -82,7 +82,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -127,7 +127,7 @@ u""" alpha = 0.328, #primary alcohols beta = 0.45, #primary alcohols, -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -170,7 +170,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -213,7 +213,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -256,7 +256,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -299,7 +299,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -342,7 +342,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -386,7 +386,7 @@ longDesc = u""" beta = 0.05, # Note 24 in Snelgrove et al. 2001 -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -429,7 +429,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -472,7 +472,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -552,7 +552,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -595,7 +595,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -638,7 +638,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -681,7 +681,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -724,7 +724,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -767,7 +767,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -810,7 +810,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -853,7 +853,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. The source of the Mintz parameters is unknown. Viscosity parameters (A, B, C, D, E): the DIPPR @@ -897,7 +897,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -940,7 +940,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -984,7 +984,7 @@ longDesc = u""" eps = 2.2 # aerage of range 2.0-2.4 -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -1027,7 +1027,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. The source of the Mintz parameters is unknown. Viscosity parameters (A, B, C, D, E): the DIPPR @@ -1071,7 +1071,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -1114,7 +1114,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR """, @@ -1159,7 +1159,7 @@ u""" [Abraham2012]: Michael H. Abraham and William E. Acree Jr Phys. Chem. Chem. Phys., 2012,14, 7433–7440 [Mohsen-Nia2012]: DOI: 10.1016/j.jct.2012.08.009 -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -1316,7 +1316,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1360,7 +1360,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1404,7 +1404,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1448,7 +1448,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1492,7 +1492,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1536,7 +1536,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1580,7 +1580,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1624,7 +1624,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1668,7 +1668,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1712,7 +1712,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1756,7 +1756,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1800,7 +1800,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1844,7 +1844,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1888,7 +1888,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1932,7 +1932,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -1976,7 +1976,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2020,7 +2020,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -2062,7 +2062,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -2104,7 +2104,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -2146,7 +2146,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2190,7 +2190,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -2232,7 +2232,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2276,7 +2276,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2320,7 +2320,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2364,7 +2364,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2408,7 +2408,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2452,7 +2452,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2496,7 +2496,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2540,7 +2540,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2584,7 +2584,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -2626,7 +2626,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2670,7 +2670,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2714,7 +2714,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2758,7 +2758,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2802,7 +2802,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2846,7 +2846,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2890,7 +2890,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2934,7 +2934,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -2978,7 +2978,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3022,7 +3022,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3066,7 +3066,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3110,7 +3110,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3154,7 +3154,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3198,7 +3198,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3242,7 +3242,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3286,7 +3286,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3330,7 +3330,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. @@ -3374,7 +3374,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3418,7 +3418,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3462,7 +3462,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. @@ -3506,7 +3506,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3550,7 +3550,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3594,7 +3594,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3637,7 +3637,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3680,7 +3680,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -3721,7 +3721,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3764,7 +3764,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. @@ -3807,7 +3807,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3850,7 +3850,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3893,7 +3893,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3936,7 +3936,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -3979,7 +3979,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4022,7 +4022,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4065,7 +4065,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4108,7 +4108,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4151,7 +4151,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4194,7 +4194,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, @@ -4236,7 +4236,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, @@ -4278,7 +4278,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, @@ -4320,7 +4320,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4363,7 +4363,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4406,7 +4406,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4449,7 +4449,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. @@ -4492,7 +4492,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4535,7 +4535,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. @@ -4578,7 +4578,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4621,7 +4621,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4664,7 +4664,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -4705,7 +4705,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -4746,7 +4746,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -4787,7 +4787,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -4828,7 +4828,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. @@ -4871,7 +4871,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4914,7 +4914,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -4957,7 +4957,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5000,7 +5000,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5041,7 +5041,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5082,7 +5082,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5125,7 +5125,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5166,7 +5166,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5207,7 +5207,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5248,7 +5248,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5291,7 +5291,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5332,7 +5332,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5373,7 +5373,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5414,7 +5414,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5455,7 +5455,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5496,7 +5496,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5537,7 +5537,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5580,7 +5580,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5623,7 +5623,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5666,7 +5666,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5709,7 +5709,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5752,7 +5752,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, @@ -5794,7 +5794,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5837,7 +5837,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -5880,7 +5880,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -5921,7 +5921,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, @@ -5963,7 +5963,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6006,7 +6006,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6049,7 +6049,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -6090,7 +6090,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6133,7 +6133,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6176,7 +6176,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6219,7 +6219,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6262,7 +6262,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6305,7 +6305,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -6346,7 +6346,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6389,7 +6389,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6432,7 +6432,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6475,7 +6475,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6518,7 +6518,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6561,7 +6561,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6604,7 +6604,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6647,7 +6647,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6690,7 +6690,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6733,7 +6733,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6776,7 +6776,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -6817,7 +6817,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -6858,7 +6858,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -6899,7 +6899,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -6942,10 +6942,10 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. """, ) @@ -6985,7 +6985,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7026,7 +7026,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7069,7 +7069,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7112,7 +7112,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7155,7 +7155,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7196,7 +7196,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7237,7 +7237,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7278,10 +7278,10 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. """, ) @@ -7321,7 +7321,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7364,7 +7364,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7407,7 +7407,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7448,7 +7448,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7491,7 +7491,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7534,7 +7534,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7575,7 +7575,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7618,7 +7618,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7659,7 +7659,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7700,7 +7700,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7741,7 +7741,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7782,7 +7782,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7825,7 +7825,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7868,7 +7868,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -7909,7 +7909,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7952,7 +7952,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -7995,7 +7995,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8036,7 +8036,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -8079,7 +8079,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8120,7 +8120,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8161,7 +8161,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -8204,7 +8204,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -8247,7 +8247,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8288,7 +8288,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8329,7 +8329,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8370,7 +8370,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -8413,7 +8413,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8454,7 +8454,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, @@ -8496,7 +8496,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8537,7 +8537,7 @@ shortDesc = u""" """, longDesc = u""" -Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -8581,7 +8581,7 @@ shortDesc = u""" """, longDesc = u""" -Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """, ) @@ -8623,7 +8623,7 @@ shortDesc = u""" """, longDesc = u""" -Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. @@ -8715,53 +8715,3 @@ Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, ) - -entry( - index = 204, - label = "dummy solvent", - molecule = "O", - solvent = SolventData( - # Abraham gas-to-solvent parameters for solvation free energy (dGsolv) correction at 298K - s_g = 0, - b_g = 0, - e_g = 0, - l_g = 0, - a_g = 0, - c_g = 0, - # Mintz parameters for solvation enthaly (dHsolv) correction at 298K - s_h = 0, - b_h = 0, - e_h = 0, - l_h = 0, - a_h = 0, - c_h = 0, - # viscosity parameters - A = 0, - B = 0, - C = 0, - D = 0, - E = 0, - # These are SOLUTE parameters that can be potentially used for intrinsic rate correction in H-abstraction rxns - alpha = None, - beta = None, - # Dielectric constant - eps = 1, - #index of refraction - n = 1, - # Name of the solvent used in the external fluid property calculation package, CoolProp. - name_in_coolprop = "water", - ), - # The number of data used to fit the Abraham and Mintz parameters and their associated solvation free energy and - # solvation enthalpy mean absolute error. - dataCount = DataCountSolvent( - dGsolvCount = 5224, - dGsolvMAE = (0,'kcal/mol'), - dHsolvCount = 58, - dHsolvMAE = (0,'kcal/mol'), - ), - shortDesc = u""" """, - longDesc = -u""" -This is a dummy solvent with no Abraham and Mintz parameters for debugging. -""", -) \ No newline at end of file From 8910565be6c32b0bc763652223bc6982c81fab39 Mon Sep 17 00:00:00 2001 From: ssun30 Date: Tue, 28 Apr 2026 21:20:16 -0400 Subject: [PATCH 11/11] [echem] Added images for PCET families --- .../Surface_Proton_Electron_Reduction_Alpha.png | Bin 0 -> 14580 bytes ...face_Proton_Electron_Reduction_Alpha_vdW.png | Bin 0 -> 14510 bytes .../Surface_Proton_Electron_Reduction_Beta.png | Bin 0 -> 16626 bytes ...ton_Electron_Reduction_Beta_Dissociation.png | Bin 0 -> 20151 bytes ...rface_Proton_Electron_Reduction_Beta_vdW.png | Bin 0 -> 16656 bytes 5 files changed, 0 insertions(+), 0 deletions(-) create mode 100644 families/images/Surface_Proton_Electron_Reduction_Alpha.png create mode 100644 families/images/Surface_Proton_Electron_Reduction_Alpha_vdW.png create mode 100644 families/images/Surface_Proton_Electron_Reduction_Beta.png create mode 100644 families/images/Surface_Proton_Electron_Reduction_Beta_Dissociation.png create mode 100644 families/images/Surface_Proton_Electron_Reduction_Beta_vdW.png diff --git a/families/images/Surface_Proton_Electron_Reduction_Alpha.png b/families/images/Surface_Proton_Electron_Reduction_Alpha.png new file mode 100644 index 0000000000000000000000000000000000000000..231eb221f927a319924d669bd78147d094c1e9d3 GIT binary patch literal 14580 zcmd6ucUV)~+TeqVsHmKyf&~FffCGqthzJNAMargX=%EBeK%_}C^k5ehkkGqI0FmB9 z3sEW3l@fZ97HOe`Uc#(U?mc(DZ)To(=AT)=N7MG&d+oK~^|tlmdq-XI$e}ZbU@+Jb zNa;2L2HT4U?}>lx2mdcUS6~D$`z&v&-Gni`d@u4l3F1B2Xd#481T-a1TRh&xTyTvv}{_XBu6MxT`J=A(Pg zfob;x%$4DvKb`#l?(m=`$ealU(xHGIrfzQG16rr1;%re;>6UDYa$%v1nx zPQ?BJILA%qCNFFdchAIgeAI)%o=x+56ADXP7~AM<{_(tb-eCPHx8hT~tb+Vl5$uUh zN3)pWPp#i>&qVo^448kZdm0XLB+@~cr~&+)y??E|AfH5X>^=;WyohPW(jcoRZoo}dnI{LGq_z>hLd7L8ts7Gtk ztMEqIw{h#3_4O*u>ul(-65w5}PzVZtHJ5qkrXy78ql<(-EzHl`ap9$Dl<%6&Bbj&6 z-A}t^-r-i`z79O;?w8qE6vN`U#|u`Yc!dJBdm`hisO#jFCMucX=+23PS*c~j`^QeO zItC7Z3K2~gIk^EZaJ^LBU5Y#Ry>l_}sJEd@QT107JB^;sp-G3u>tj`T_945s!BOsX z&JHn1Fi3dGp4)vG_Enxj!lxtIBE+mLi@C=VoZ@Yt^FGWsoG;62_M(6SR7J{5ay~otr;8 zt`zN#P(Y-gS(Tf&kN;pOu65boSO~Hlmr`a5h$cnLll^iplkv9JQf3MriS4x$1w1l^ z+?21u-vEh``J&dABxU&tKN4$t@P(&%?*LD2BeawcOT)~3WHIPNHXIM(?^N=-Cd2>AVgW$emj;<($dlp zKHZ|AO=Rt;fxT?q-qZ6$F_sD{bCXcaYlNJJ><>i_-OXsepyUf0@^RR4emZFZbj?a{ zRgFf}vU=(sO5Q@?;&sTq^s(8(qqP;rt}EPpbTPrs&%G!s;T|i_{nJT^>`7C6wYk<) z*3&f^3MMa2n=7HgYleY zfQlE`@9Ijj%Pvqdqu^t?!P4E_W6P;tZ+d$Fz?-DP&BKyq&O_1RKP1tUpYRif=O4>W zzU=TViOVSlNR9ZCU3^`^UPfU%X4CLxS>(FBv{ zw~sI7kG#QEg#p<3?%7rJ)Cq{tjSgr&DKFfNiN^y97Pvo}9U`x&AT~;qIHB>e$==IQ zG@+D+g!mB-VQty!GC*4swajS0u4hq+jeDgy$^w~06Wb=1()$a&2OBxL9PqX zbi+d%hw2sDVq_|37JcO(L$lRUYAKF!L6nx3K7ieSoS<^}M?rz80#-(vrXse|*kGlrwq2)~lO^pSAX`#-=lVVZ_0+E=f~&q%zaM*#$jVB^ z4Hd7_WXpoGyT+~KO4rklntb-4){19(QkC0>Os&6?o~H+CeK@48_aC?YtM{4^-vKO+ z3$>vf0FUi%50#n`O?uSFjMWN$oaBKYiXcUyOG}o&(5AzWo&_r;{JpV@u*^2rqL$;>3o+xc}juVP@^8mJ({#i@fm@-;B5@j+-lI5Oi=!gGqxt zyt2G5tbpU#nO+(x;10B^^S65ve8G9qE*!V&rY4Own<|l~+8;tMZq!~p@&=xgOjyD` z?`>OR99C*}FldLbyBHQAw|NLB; zavJO0VBjRjJx2Q&a>nX+7aABIG=aw~`7(r)k3F~)jPok^W`%X`?R;Gn)^jud)?fz8 z`IhrnSLMr=q{g&ZeF4D-`ag2s%YRnS0EEd%tkl$Ks4Gu5d1DsWa+xmOlKhIQ;F4MR zmh8P8(uUqy9Wb826v-x!tFsRVf8I_JEdg|IkTu`lJ2CWxN>pR(k8S0Lru)5&v2=~2 z2d#D<@e)L_o5k>2(AB*Xwrt>q1%!+tq0c7jd&v_jfFCgT_mk{TJXJLKGpodZmA7%7lyX)`W03W3okS^-`iFpa0k~XWX zWId^CI1jGU@3a}Ww)E~tk4+mUng>-$Lr)jpGpih;1JZBbvmW^eG9#Q~%IJY&f^I zXlv*e^<|`MY!VMMIXt2alvN{=+F-pZY9Zf4Z-c$B)UhOs!mJfb|Pb zdx%n|TI^95q4MG)2|290q(`Af#jIQbBS{INI@oX!J6|r&8XJb2XjG`rU+vnO>6xRz zo)aoIe?P*+CsIa87MW?jffYuwsnfS+a_HVHE}$8JXkW8^-TOz$dD30KBd|v&HUBJJ zc#^(?Z3XJRDww>)Jn5k+^bZ%{m>YfCd{W+m$4v;(i8LMz?I+B2>v~H$LJLV@YJ$qj0Dv-RTX%u?Jl0;FsXv+?s!%LesdDMAsF44xi)* z@l&PR+b)mRI}||3>(rX*=<$us{HPwLjYX4Jr#R7=_Wq z!v$9%n{0Tm8!c5_rFpO<7#Zu;q%{}oT9l@aeOT+Qf8Ial+*RMw8>~P-qp9i|!MMS+ zoXe@x+X5W-<%SRpC2o#1-vfKZ7o4>Qw0XkSIiw5E-NMEBtl9K{aMFdRM+5t?`L{pIwlJyM<<;(ksfzI2yw>%+*T_XB2||#ydu^L5cqb3% zK8}Tm9BcDRui-{ssJ|N@^@|=P43}2GH2M^`yTgwAS8%{g{Dcpd7`R_#=59YIRZb*u z&S!dN%*fXi>x3k=jY0-;QNy3ooJLHXR~UW8X106!)V$G&g!%B@+lrw$F!_Y$PCV4H zflobm3#%ij-f*hU4G|6}Lx`3VwaUh-z=AgIw`9qCbjKybz$$8DxnU}~9STsE*%?V+ z02m3eI@UE6u7$>7#7wK`;b@pjv83M+IN%v?R zu)`BJero~eNFrgx-;vL?H~M}VC=)zQrzKO(IGA(y8*7>3TS$>fIWzI`s$LM* z&%6QY1-qyoAwIZ8tSoFOEdZ`M0PF6r%A!bn2(tLi9LZK%a)#l zn);V2^dY|pspP(KYkD362J=etOs)U@9I!8ikV9x*iBk09S-sr3Wv<+BYND2da$7ecYlJjLI}mQ~gY_bD}7 zur<_!+Ux->3YE3GV$xl>Z`61N-pW{~r za{bP|JUB<1Ai8+9EhSTzR|VU3TZM&~fTeQk^FwR77*Ct4Yio=c8YA%KjH=kNT7S%! zb$wRQX&|w|LL4oadX<@k6Wz@`IoCLbzQ>fDL=_wTLQFxn(YeLm2 z_u0L1rpS9T$CoO^Uv>+fvn0tw{I5Io&qI~^viuA8V|aqvy(eX9$#B8Qf(vf=4YfT@ zc|Z2SOfHm#EFefK`dG|sIy)&DdT!ubIT5U(0RyET2A`2FZPZ*YQzmOb4=h?_9`&Tv zu;mD5Rdp_@z0kd1=kL(`oz)TsLnB*?N5yKgEqY9NOxxe-l-tgxSjqK&c^7rVC=oUwt!cOG?c{9^%I0aYH?;{-2h!J*TyZ7!cyd zZ^XYrs|`Dt9U6@0hR{-6o7R;h#^fP-Ahn9AIfM2wh`6nzOVLkG7g1BG-z&A$0G^Lp zUy)8s%KDqjcIv@~nJ>_f>f)r}kiKk=1}k@$JZbC>K(D zh}Ak}2)M-h`OXXM)9u_zW&df6<$7#0bx9i2PhEokbh-%q-Tc+hU^OXhr{B`9Bs^A_ zdW%dEO%ko@jJo|qj7~E>_Z5e_?m*7(v?(Bny@}}tZp34`wELMky4ePf z&hY{i{Tki?f*mbJ>T4spx$}7dNUu;>sjoJ*0w#Pa{R#tdh+q)ccV6PyV}JUA4x7Xyry1(UgJxJqdF^qykyQWe|gP-H~F;UpLq;Ke}c| zniHt)FKHgv0|O#wOqS$K*TyXmE#@r&q)5#w9#^M+<|!IwCW5GEfDcZA5rhqp`Fx|F>=5{HOcof>{(iF4#@k^#yd{!a4FzMN_Jv)A|~AmCS$j1*1{D{i)gzGi#SAg@}(O&+r_^e zf*m&>IRZ~+(eajt3I6tNgRO_5DDO8^lBC5E$>8Ovv^ZuD@0CYG z8OW49r!w1hI3uq0EI-ZpWN*MRbesRcs&P8J^U4Nhz-Ha~-Uds0z@M;z5_*f zFuWme-}o9A@xRG8RyleG|2U(N8QP91noVCaCwROcdHEzBP zSZ6y_c*~}Puq;z_lYct)I8mvubnedlqalIIefpLzZz(e`US=JD#($KA+f3I=cNaE~ z@}yp@xP3*4li)T2B)2?_ABNYh?sr)?s_utAYbElh2UvV+i~yWUF&yC!*Xq*&@G#yu zJ#(KJ-260$(VV#!_qOeHs;G`i%ITETUP5O;lxpZ#!7=cyez2?40ie$BN6+dUG`QHN z-3kDi9Yc0Qh*VIJtA^FeEO^qr72DABBsQsLi#+lpUI*)?KOVuYxThUH zSs%Y-GD`mC%E%fHv>I{vKB?Jy+zJqM=ovGB!+MNSh}oE}R8_fA1z;v94TE|9$%=*z zqmDJwJ@-+e{a>EjN8fMw~TVT|h{!()?yG%SAXXhM`F$oqJ;8O9X){?kwpq zs6pzCta#F1{FwXI#>bhn)0=_$Iw+8vCwxxG188-jip!lbDS4>1d{jXG{5>ii+{YIA z0eg6t3cF&J2v@0WmR!Q!1@m~GX>rzm$J(U9mwmxR+&$t3# zECg=bTad4V)v?5EoPoMZ?|WL`iE&MxKBDijI%JB~a>JPh(ar18l9#V`Vm(K=JA*5; zM-Pi#kYT2aZp=agBGs(4;;-Y6r&?r6(Rc?^0aY-q_aH2|p2zl{zqN@C&2XJOD0|WX z#0Wq5kHb8_+cMiZA?F>o6VPrKH6wLEKGon%(Tk*?TPfc;_e0OPtyWV6NXpF%Tueg2 zXRU`5FGG#NX9ZOn9#c;*`(j?h1=rT6Y@2`hLAn`R0gZCk(em>_S$orR=|258|M0dl zs(h-M^Q*uM(d@CdOU$%&W}Rw!IQ3Rr*G|{2|4j+ZL=brL1EQP+@shgEMcEr0HJ4M( zq7SQ%+@re;!+N52aGsx!lL!e~j_`r4O+4(yFO~(-P4s<1l)5KRwkv(V40T^x0DfrqlXg?*Ss~C1ufHn?gq`Lh93O7#-!k*oZ8v>1p8Wfb-HPzqv0FnO+6*@XS^=hf4sewOErteWbcM3f3UZGSYy9ipn49+MRi|Oce)unU_^tyR#beBG!5PHQP zC}^x@?edmB1eoe$I7Q))0v-_2ok>lA4MeNf$!oghkJU{q`IB8U2wZo+IoaIst6d}Q z2Wbsm8QtZN!=HRa(*=aW^%EN5zg3@RiH!6v!4;V`_$Ocq*&`c&)dWS9+?&GmpNH5} zb5prNsG4UoU}-wTEQWRV=+4o`UQH;l=e`sCJNmD7-9EkRJ5;F&Ep>K5(Kx6Z@M7piwRVWTYa^eC#kS?1D=e&QbgwM zP@P5v$zg!fwa%-5Ccp6u1ccK!%2tu9UnE-mW~+6}u@@oo;)0;JjSSfI0Tzfq!%!q$ zY}yq)`)s3Mh~qjZ2v-!aIvlD-*MnxGb>hR^+M06%ziWLL)WNoW@FAxJ>a7pNMsug6 z=E<72Z^uxQSx)`z*borc5ip;ob2mG~mz!%nz>e6rS7FKl708tr;%^dXd0SQM>J3oE zRB*fP(dz9!-K{ylQnAjMI_bN6%gO26fhtaY&7#~X$+_qfcw3Y8c+gqv{;d>R?zAqal^z_DUMLHPPpVE-4HZOnQeLkur!IsJ z$sU5etMTFptfH^y>U7C;|GK)n=l>_HibA&RUw@H1 z1)OSLl~rr`-Uq;k2LY|{=68_L#C544AF!3-(TVUx3*6g@@~_^@T3^al5bi_I)D0{j zk1T2*Rrs8_kX#6#QT^zQdv5fjdF2&%%4Ekf^6l3%V;ppvpJ+4baOiP+omja$tQdr# zXOz8!{$PNW-nFNf+Z?;9$8a#LPP=>6h!R#ShgWP~6dPDk4(8 zcYm5BkYe+@*SW2Xs=A^Rvop)YBcRsAH1#*3xR>(NH{eiNXz#bh101DcCKWtLv(*d1 zKQs%A#Z3HrKfVSW;KQJ4l=a@`%qZ`+`Ba{i-Rb+!#jlSWSEJnq}4GQAxB0;@IOL)uh4({-zbwS1td{2b&Y zL!g;M#Z%8lbRoodX%rrT1rp!H2tA~&^=F3TY9%%aYS`NGzLk&gjcc@atL?zZtcXi2 zSH(Ug&3@$IG-4}k;2()=kdF4y`P@hcyX~i@2ONcYvQTgPtO1qQ{fK(xxU|M$Scd9~ zpA^XvNG5P@_e>Zk`*VjtfBJs9O&OtjdsrDl2Ir1;H~$EG|7;-- zvxP)ohM;x#r>d78ESsu6aajq|a}p5uh`DPjO^Wds(x z-^O0m8W2pHHYm5>kV%=lGxDKU4xwnJXjN@ayX5{X(p2=D#Y@OZZuDjSk!;DWofyq8 zAfXFVR>YEsLpfg#rfe?erp9A=Ft=*bo`ios0U_qn6vLF8zX*Cz-ktT8)Ht|gfd3oo zJzv;gsDePqe|?^JsIv7wY5Z~{KL8t&c*z{v*-#7f5o9pfgDcE*TZ<~p42lw^Q@Zq` zHbdJewO9voi5|b!W}CA+4pw^f1%n+P{>(iTPjIAk`d;^@Cr4|37B}aOUbQB=Md>qV zmP}2$L(0~e8w!r_R+~tgY{YA7ME-b~szJ~tNby!c*=5MGSfD=?ha)|2(=n7y+8_Kw z)OsuyZ0mR>8LZOR<67Od>L^?iV<;+%PTO56Bql1XhJNt@JFOl!Jvn87AMT-cT|#OB z_*V7uO%*a%*jek`Naef=pU@>`gnoP6hM5F~ZmBOrYG3k`ne2oNX4D-w9R$nlS`eDO z{U!H3?pA;d_x!JnMGMHCS}XUnamSwx@~~gma?}#0iJdQo%!=)Or09hZi~Kd0OD6Xg zoE)K}vQk1tlc&SfdE?Y?#Qt8%pMTs&`P{25brozC2)k6URRe(c=#%2(C&gmTZ^v&p z$N-`P;g7F2LkhlhF3vIAv#A9575!9hoUn#ETb-=FHfrTOolT!vn*NQ%y?BjXX`WA3FCF3LD)~Zd5WwcB;oa3OxF-Q1qIg${dv zP{8&rN=c%yc55ap+Sn70O(%g%Sg@DNC@#H{Shlc67juozH?-V7&ApqaTLmup0E}RnB5me77w5_|X9Y{=s_|(0Qzi1= z-Kx&ZwBWCy^vyhr2`gC?w_*v_*#QbD{ z$}ev^;pJh*P6~jR7jJHDvTW@ffovyZ%buK>O5O6y5+ou!^mk+08|;a#g&OeutcTaY zEKHSS+cq>uQbc<#ixVjYfNLo;m0wRXqe6BzKY8a>D~)T%L)!RK(+OM4lkk1367Nz8 z11MdxaFVv8RX3!i2pj)ANatS#6iJKmhhWw#TpX05zg&b07gvU-X2GIHnUeDAfU>%_ zl%^G{4d6Cfp8uMBQYKVAQ>u(IFR7Tw1(Z{%LKJV`zmtfasc8XhK0;>x+rDPZDJy#5 z2abCHQcm=SKdjZk02`2^*O+<40MqNU*P54A3-6euzG7vgCES~DtixD zY?U@xyX+NNFmoQJw*!28OHbQ7RbpJ}a$9F?wIAG>J zpX0RH^leJ$q_#>}2YnUnoE8)`mcoQZY|1unxO^QhZNJPzhL{S^uG78Df~BVt z4qO!-zzb^n-N;|=zn}qmpp)4qdj;j|V`p_L3|h5R?b_c(`725O2Z^WxLT3 zni?Z-)TBWLLfT4m9P!MU25Kdr*nPT%}+UF(AeMGaY3+SwV{^LAhB=CsBqB^edD`ErUy4| zzPJwa?5phXMD&K-OTq^SIPU$V((8~`_uft*)%F6r_vcN&Kg*)@K|2+q?{`6l0Hz{S z_mhG7!xF!Gn%9mu9_gjIb`XpLU%3s2?JOT+E0I2gu-UGj_h7adizp>4!XKQUY15L<|!Wb^QCKX39n{1JU&t> z{i3sEW`pB8#|oFGlT+=@UaGn}xrT{a z>RfsikXg5k94S6rW1N2<+Vt9;;lM2SxONl5NuSKzg~eRScR>+Mb5piszJ-NHIJm5S zHvfJu`0C?v+-fbV)DShcdgFx<;gRC6H;9J{TF8el*D|ef_@`kCqx%Izy8^v7R~OAF zfxB9@$GntUx*t^AdWM23UG-)8lzkAsTd@1n63pO`xa ze+Nu#kn-%La+2B{jL}e|$J9N?xCth_;Fk1CW>ZtDH71==XLsg!!0xzMleKU^Gf~&g zcChh=(naR>RYf*X`k7v4R21Mq{kyM3D&J(9@{?9Hhd$g@Z)ZcECfXWO+y zP$<0+p|X`V@uz+3WfL258LQ-Y8KaTEZtmQJPfeB4&OP|Ib5j)D-$gS$lItp64renC4AHdpP+}BikI;d|pH@R7ghf-Y6&RN!7VmH+*<19ieksiSU3Kn1(%<1pQxNW>tcLAidB zN$Lc`ih3^gH&f9V-{eV8kfrz{SKSbOOoWTPesy%HPL?ocJ2}o^NBi(8GIp&EMEB+Y zs+0Sfwmn+mPW>=^ZgpsQ_YiKrD%q)-{Z-g8CPDxDBS=XaVk{_PNJe5Qs2t-MF@&yK zw==hV8*=K-%vyy{P@syv+0N4I6qAw&%R?PZB|wM5-->snPCs$tbNJHST1r|npSlkWD$C5;ub$ti{PxH_1xBOWPb4!0#DD(wXhbuof%TvsMFTd=F0g(*CfwZB^W~uMR{_+a< z&qBg{xwqSdO2(2DZDtcqoqc75O1}B8NeXVbAHO9a!ut4h?a>D+uX&Y0^#(RejN*}S z(Y4d8{D?7+OUSih=a2xJM<4RcuHL;ko9|})Y{eMXS8MAlwfQd7ev!qYOpkoq2`yww zwWxWT-k)Z;wejm>J^grMa7Q3vXzFgihhGiM*+$w=vW<99Zc_M?hTU+8heM;!zb{4~ z|97?9<@n6Tt*M&Pu}j5M#kfCAH-G|o$})14742y|EG}F>h-3V-X_)P{Qp)MORw<`- zP`l-yKJ?-FRrLO)hMD`4sg6O6*V;}^)pBes?Qy(i%OHW+T3A=v1a>>5f(m=0ftqWo zD$0xv<+1=1XL(4isx%q(;7fhetf^z*wOiaL>_R`ZI|%Reg;UqqE--jp05j|8HS)uO zIv|tfBscaX7BQSsxyj~MyD(et&@AP>sOA2uO?OvSX)*yd#lw6I{p@N%OnFJRJgBNk{U_FCM2O?5yJPO(lJJMMycC6TTN@nsBZWuf z#{-xal>Blj{6nJH8ijMCACE zL-vXfdb$&Tl}M|oR#VN_Y8(Q9}*K4!wbJfnxymtn|f z?sC_?_F?MuuKcQUg5@{Es(IN#9AR%}rue(78~t38vtr0R6PZ(C%q?HJIV5*?He*SY zyJw6;)`K7XWlPDfob?4n3tt=!J?dd~Mvoy{f99L>QC?27P}D}usT1%<`5 zM6OE;UzfZhAs{R)DJ+~5tx^3S9c=CITUogMuRDCJTJiuL1nF0>GBcAjvw!5~Xl41p z878;;?%YjBXDbVH*K?Zo7S3o>NAq)6ghfOS6j$bfjv~7q@0&ZBIa)n(wz9W_{g)0- z2*q3HAUU~ncO304tZdAWA7*$7I&;!HKXQ^(vO<_U-LiMFyKiM@dCT4vc11+g_3AYN zVFBU1*}gabI8xR8vAGTGj;7$v`}X(D1w}6lpOe3%sX%|z9mlEyj)Xz->bEm)nLPa; DZ9o1; literal 0 HcmV?d00001 diff --git a/families/images/Surface_Proton_Electron_Reduction_Alpha_vdW.png b/families/images/Surface_Proton_Electron_Reduction_Alpha_vdW.png new file mode 100644 index 0000000000000000000000000000000000000000..bdd293a1b6296fa0b64220e81f9d2d9f4ce58a5c GIT binary patch literal 14510 zcmd6OXH-*Lv~I9*K#?PgC+2!sWuat{uH z9CQQTSO0wk_@DaE{lmb^A*E~KZ{RAm;#@VJXKS^x4qMt9#aQ^zcAUW=sQ6m z3_?5qoZe3Z<3JdlVH!$|6Ne77{l)D$6Mg^!xv>qqcl(ih-~6DDktqLa&!N(e&jQPT154U>y z^l5IoIQ{DlX6s=_=7&#GS>G~W&~R6gNJZ;$9{cS>ulBm}ZRk8}Y!P*0iEh>Cg01W> ziYWO=Ey|fKmOgjsz$)dIhbNNY3b*IYUcqad_GF^4|qL zNx}%Lw?ty%k#qe*u*8I^`I0d58(Wr~aEy6)kpv&2HTrw6u4&-*LQFt;YBvDgtNb8f zsx4YA$Go823r! z2M1eijt!RowcW!|Q!E6NF|$#RJaT#NSO@cxy_Zi4R4Ebl*Oa22z$)JFdUD5%&9V=J zxnkWEl#verOu3C)-p#?1V{gD=wJ7r8ifCB+%Bl?W22!iy(hTPMqU4NSv|qCqy7QOe zxjw(m*tDSvRdnG4d0o>2a!hW3Y)6N?-S9wl=}Wolz0IrE6DJ;BLw}me#j3TcN_TKN z)nrmElBI_p9u2%>WV`)@_^#`c{OKc$?jx-UPqcC`tMptpO0@TR)j7})VD=pA50)SE zn+*GB;VuCz)D+mY?$kt52!>T*!#Q+Jfk7%x4;6W;tdB>Z3*R?mv*N>J6Mi=I6ac7X z=XC(bcv$sMnHVqeV_XvtM3Jvb&0!IUB&y( zkaLqU{b@Zcl5`TjAWzpMO_HMVo71gW$S^`!P1OrJA5y4{N&1xZsolbHpF-WIc#bG_ zRF&`Z2xto5kXJS|-fl{WtY~L|jPQOGA&(v{#!d%tS#rD!@3GbJ=206^!rTX-s@G|( z?WPp}D8KlbZIi*(YtU;@!Yjs-7R!R(7bo5D!+ih@Cb4Pqa`S%>tZH8-@3g&1a2iTv zT;%=kcivPLp#~s!Z4;1AJFS)yv2HTq@$!RME+NZDL$4f~aeJPIduKbpx#aLuSGHp& ziuMj*nems$+=pWrM|yu36TjoCN-KxE`;=mvyjoU^ ziT+9AKSe+Ou|XYBewlpB`oU{XXbVdm*G;JhGJ{TKX~+7Fd6@nDHz_7AuS0WIJsUr1=rRSj(}!De;Y817yL?%7qH? z!}d6?Jfm)NFgvYVwN`If+hLNK-HqdS=6u)c4AadvvrPcg(|lT@9-bdI8NEkeH5?8) zirJGRj;>>KA>mPbM^QcYO-@wo#Bm&zFKIMj@`x(Dc3{E;HZ$*dN`;V$&8ad#t3Hab zb;-g{Uducf_2Q@LIWOG&V6j_l0hMwqwa}B6vr^to&X=*?-=G>f(ep6e&#G~Gy?)js zyqd)_H;76jtrxG_f@rN*9n9!6EvmAv>T2J=4o99QaD?_BbenK4@1v(RDh}DXyub(6 z#n+ECgBS?j?jh4>-L_X`Gn4n#M@g-mXhp1kC<){O7<{4er5Sp;^<%28Rva0bShB^F ziS2a@DJgiY>86RB{pg%HgaUBDB(WtgzC5YW+mpMaoLrS(>^j6Z=qd#k7LvbaS|Z~!lkc$-_#8r7Ke$$%&(SK zB#{Ej1ZObo*-M6#I916E5QN6d3JMeo)AV38xz*dvvPwzi-TLdbjz-^&-&(u{8##N# z`jexwmMY$bvR>xZj3{#iA?K%1e^t}rq&<)OcMUg8A&gM&78ee+T`!O~K@XMWV8?A9 z#?98fcxJn14a?_{@3;t)N}+NqPwSe7DCS9v4rKiku@a$H_FR_AUm-{E%m zMw&P0TlD5*lD-2_xhgCnTp+r{vPTELen+mA-Kezl99)*k5X=$G3H&F9NI?mqE+69I z*=TcWW3$2b$E;PPjKw&3qgHuTBO3&vSd%f6uX3pS$z6CMnHcQV!WR0fR2y33#NENj<;fV-IhNC>?7xOrbE z-hbm^Ql0pz#0fm=Q5O!8l^UMEIROaJiZ^gwRoSWcPVbHic?(F2VJ($`Qpf1<$hqL3 zuS>-%0SvBB)Za?&?2}t-G2Is`5F7EfqtyaXl3bnK??~gyxfu(+a$;LW#tEv~z&i(C z18&K^L93r6a8%z*)|oh*fIr$Xo7$s+4J{i1F+j%I&wR@`nx@J=2%>vXbg$3C4L~)~ z|Iv-kdEg**+uEwTH7kA^kLkO)TAjy;l0VNK*Lwh;G^ueU z=|KsK!vP51uaMkQBBfR75e}tIyp2%b(J>zzDYeB%dQ{;?i!3noa+Oqg92z5Sb`eGc^Jlvnj2M034~Cw(p65S6vv=4`6{T zoO*ZyH=ZE;2HlBI6|}q9#{2gGHPvKGEz^h zTHECCQ}l+dq;_j$#~NJCIO0#SGSD?~+FX{|F(vNDto;*jCa@0LynL`8?zk!?M_u~v z{v&})=AXx$E93v+>Clq}-Cb=5*ER$2W!ZOYlS1}#sDKPBnn;_#ufX(CUABO{k0Dj4 ztq<+k>j+TJst{i3jW$E4iwlS)x6yWGmr`1~sOo$~3WvZ9Uq#xvo3q5B;AJ!czqRs#pY{4xwRfit};gDb|Cm*u74y(oLSh2ZqwJFLNqPtDR z@!3M^^+aPWVOl;^@~17SGK>tG-=8pj&Yq)tHv}J~8x8S?H9)_MNSe8M(Y|G%J6$}q z%CFOzWNWjGt=R096{OGb!}NyO!(=aRp46{VkFBwyM&Gl)OsKH$BH!J_^d3__(p zZSwgha=rx1NDE99^wrGIVNXF6d3@`R5|I|19q8q7T8^vZbl>YqP6B9uf_}_)Iur_P zG_g*1l(b`WRV0f9gkj2&s?FzGJP4;#C)D6e{Vf(b4Xn5xJ=D0&2xz&G3=uK2Ydc0! ztE$58c#t7f9XF)9joXj*O9-aQWVoTxgeJ=;R;OKdE=p^cdmB2B zmMxp>xR7i-=#jHpzTV&df$;m}o4wKaRjYpkTkS7p*iRWwgl15W=A3lpuUUDt`J2u4 zWc{OGw2_s{ekdZ(&ZX3}Yc}X8)G8_XhitX!?~}fcqbYNdYa}8z1QS+_3D<4hweLh& zKFC7+6R$C4z9oDyRK?rpIA?d|q2B5r6fL{?&0<#lq5hg^aH_m0%p%`1TLE%O2mZM1 z4w~7mLd+Pg$tSh-2wk?+s$QC_)}n&4GCaAK1@*}jmxH6(keiKG(CO)N9_dT4kOC|s zcOz!!mfT8g&N^PL*L!k~Y4uPOXu{v1CR!>&s_%LEQYSutX*fxKFLQO>m#;5}%)3_m zU=&G9=kK36!*C2(payoL{MTX*LFCy?5%~CX(pNoz{;I`eeaDrm=H(_z!%L zWi>2v>T1=I%|;!7@Lwuu=)bjOQaW)L1~2P6fx^a;v``@!9~Wig9AB43L&*#@##P6F zTTrYNGoe_b;#i!1PV?3jM?wgO+-Zg9hbdi9%qkaKR%G-(ZhI?s;BNnh0ImDYcJ3WV z-M-R}0Yf)cbW*@*n;P8QQ={O}kXph(BK>e?Iq&lUQ6oa;SCN+zg-@n8%fyL1#{Bw^FT z5}8|IahQG&O&ZvWuSa)w_*zyvYk#vd!W8mlhha8;9IQt>i_Lu(L>HjjxF2S4=$uo` zp+F$Nh+p*IS#rl%xPUfE_az5Lh{+{eGiyBbu-`dAv`~E`=%1kTKmbB>$K~OJ&CcBD zR)Ig8u8>AMx6F6U0z&+LqaKlH=W=W){VK|2tGZ51SUge1eXRfPJV%)9Xa$sA$u2Vt zlRuXjuJtUAKcvTDOp%@j6^<(ta!IFY9B3>2bqMlAPCk+5y}Hy3fASbW6zG`)zB$Mq zcdM#_0Nt>u$^e7^_>PPrR4L$PmC*|F?fvb316fU{izQ3CyQms(^d8NwFcB8mtsoFB zgTdkri>6Y`fm{4$Jy9kn1!0Kj=E|fzPbF&WAi7|&jl1JcM@|m8%%SzQSn5+BmoRtI2}y+*a|>1BcmuIoZ}22g%r(#WFfg95ifiH z?ilFz+YEO*Jg!Q(Bs|NiM(Ar6Exa|*BSi;XA~)zXJ)>DqwN+IvbfLL~Qm%-`l!r$k zRwNDnw7$m|DfNWg#Q_e?0N~EnwR@AF{qj?|2uq|VF5!YF9YzD#452W$5}s{xKr_5& zG^FTHrs&pXn*jzMGdBG}4=bbMhU>!ORJ(r3hvjfgfXo&Xri&rVd zb^UC}&;ZXg*YRWN)@A<1kNaGwt_XJ=TW{ZVcRVO1^s8tyti0Px9qd7$0NM~(5L<^wwbIj0hN0f>&b zevc24y}KJ6DcBHTa1Wh!0ZmC5D7kXz^1M4fr(k@LJm4pE&pc;XlQ6J2Q2oy)z5SzR zQ*^Eb8z`uaJ-@YhC%i-0S-oM+x7E5W`4{437TD1KWn{}x*2Mo zg*vgIl}cze{w7kg`n3&)kIa?0p{FQ0*5?**ouR)Bf$# zt+N1}_#sH!sv=tVYK_fw_$lCw#sI!uI07ZzN3?~>KYW{T{xHPtPEsvi1lFE*=>XK~ z6=FA@mQWs0#=7eB*mkAJU^?^mlAw{T6w|}dTPqxwiFA#E%=uJcyVzG@v?YkUW)~gT z%_6B_G}7E3ExC5_z|+ZcPAQvpV8WbS8C{6~cB%a2YFxil!*)p}H;C4vWdg6N-xb;g zs?9XRf}ff|#3P}MPe~_}0WkW-I6xMz8(5&w9+#T8SQBIij3Eis9~8XQT{2CG_J!Wx zVqpEQfA;ctj3tQ_cmiN&UG&hP6kb?_zf5PsUig~EtCAZu=Qj5Qj$03B%iGb{k($pc zGbx`3&Q9`8cWBJ}=H)owpJaW?mvM7B+CXo#@aG|jI~tZAT}0xK5pIsKXh!3Iuhln* z-pG&O0XFQM00~k(XJtgfZY`%i(lnUXB_fFjEu1h6LaNLz+nmjYpE91A zaLmuM>A@(;AmhN9%t*btc$v<%t$-=A0r#l80Q0(8JhV6efZvGq)+5JSt!&f@$Z%B> z5E+{@G^pm}H~XzW1VCiIwKu*%Ryjt>YADXbDbB_`x@i4)i_G=eUqYE=PJk#SU&^W| zL|vrOl)TCK#9*YdN0l)Bwsny{nz~}yq-@cfER8Q$&GQw?hVmf11@YZI29u_|#QFSs z6wEuD_T6sWBIvQTuj41EPhsX}T&Ba4(?X|mjv+|2{KM78W0H7KW9l|eF`2$N7957r ztn_JLB~?iH1dU1Qb6;o(1p)_8w4P)DnqYRTytQg}OBSZ{72XxaDn;6Lt1!tjUz5?O zVqROtK9R%noXgLDB@?y+*4dW?F+anj1ts)U5z&ZfA5l)g(lGj{8=ZVFQ+@3~L5Zv8 z9nCwaz<{KMu0NTzdTJ}-E8(F9;Yrvtk6{xc4i*NAJegVXS7A=AA9HlnhRtGa(T}1>&=j|mGOoaL52L+r;PJeEY$m1H}>n`TvmDBp8s!kv{!>rQ(nb_HkT` zi13*0;fpYtIPWRpOso?6o1XH}WftO$W67+-8P_p(7{Koafao=w6Imh3L;ORScB3SC zHcI$=zyqLIfPibOX#XWT!~hX1)plT9%cJ6|s%W%%c+Xv9R+rMKVPu9a0Pb}Mac%XZ zjX<1V5>R=6zi38dzV|J3aom{Cm2pKDQnr!{_z>|o%G3uyOFtaLXC@9KO!XX@!&wfM z@ZZ$$1 zU?L2BNZAfF1f{iHcH4m6gGl)lt$6p}t!!f$5fTg7-yku`OM4UkCwSaF+aN$L#%s=MAO zAR+E>yc0QYER-^l24H7q`uhM`$bx|zu@g5@GdO=2>ytay@5BC-|Iafv*~2w_Xbhv} zSXTIbqD%)dN>wH_N+R6#VD!9cg=1ebdRe7;qZU1BsD%g8J344mVwrae82PPvWK@<_ zah*Lv^;c)`eI*tL%@(_sk3BXxc@F1~i^S{JRXU<|HFl^x# zhTNG_y(_eXexESq2?l`a;d6it`Y-6h9J^#FqPbhx1zmV;(ohcu1fv^^kJM9oHiteH zS!ErK#C&}XI4K#pX7MqDJN#zUB~p?~Q}oo~Vc|I@#ZqnbTo+OHk9CF6rq#G^qkD*& z`fnF?pY7H!4f_49Rk^O0A!|_@eHaa0M!>UZcm+6(!%{#RCa^gv_;t;@&}>u-SM-lU zFqBDH5WXI?laC4`8lDq?b!eIt-$&=r#GLcSj4p|ShTqr=ee2@bw&CD|wNM0w!_GGH zh@N_x({8XaomOqb#w1%U)7(nbRqS+Eq8Xaz%iPymJO4GMscY5$m#Cb%%ZnWwcTENq zu}C?4D@`19Jo2<@Ax$e7h%A2dYcSwWmXZh$0IV7$;>Yl5ilxplE4!5{ej&I~O@B+1sd^ zjdG9!wbLi4^6j?FoQ5hkhfxHmM}cgFAds=kAS)U6M8uoA`u2J>nb=}i=h!$Q{IURv zPrgM5WZKvznp~C^#QyBF9G%~fTSrE9M;b>`3)KkQn|1NAe2BgvhA$`2DlbpJhrnbO zn`*?Gq8~qFk$rN$1AUDjf$-dJ``F4`r%L#uA1*8BF!a5*=ei2~dy)sEQIOkYeDp}u zl2&0__lxzF2cr~=qceaR0FZYk`|Vc%0@OsW)Hxtj9nhtHAnF)s>sqKcD?My40xp^^e+Lj{MT-d5aLmcK-{pz@C_Z7Vis{@cF`x8~iTR!7@nNh*kf z4IaqQmyDIc=S|U3yQvYD%kbg1G?I`N zMusjvln0}%^l7v5E~=f7`bb_Wjue*ZV5mE+1U?2H(d#~!7KjSkHcTK)F>_QXUrDH0eO?1v{%=VkxNh}8C&`EmRiu^J^`32 zZsP|8X~E{IT~7hR0LEQKJ*|#-cU?1&TT>so&0$c$Stx{hpfGVes-rl&I=Qv= zKGWeL!p(XfX}a)c77RALy*5zAyY9y6|KU!3{5x-YP+JvcT`CK8z~4>Koz|<5UXK6# zQD`^aw3B&iDqS6XY$Lhq8GUcZ!{Vz>Z|Q(H2x;G(FUm~{eFGLw{a zI)<+;JO_xY{v4NWWTR^F3U0W;empO0vzYx!s=(_eYR}lvriGa*wsUg1_|0~s4qtCx zD?Xi^dw(~OTSz5Ux{)glH_p$zPG?Pm0x8SSuy4oxkrFn2(T5_<3?xvJd8cWQmLrX9MF%L~ zmMQOvb-1}1uea(iqGw~P#y2+ktWx^#iBqKkX;U_a=Swv+2<0IbZ*QJFd$~amFjiEw z-*-A-MpYV5Ok)kV%T}<4Da$AT$FE*I58xJ<+js$lwvU3_8p_J<=FiawglqAl4iY!m zS3nTjoxnuDl)Ky&DFAu~e(tnCEAJY8@pTa(n5v9@p96k^HO!#jj@M34&GV~a<=X*! zn*|0p_|*h6HkW3-)J8S<=qns45~{4z_DTK@V-DY$(huEH^zYE+ z&SahyLvtK79{^lnK)WQ_{@rry1o8TIs{YLU6o4};)8P6bcE8UZ513cJv|F=boeqRC zi@G2F=W2@+#SRA=0(Y$5PdB<>Wc5xZO|vVe+1r-XMd2=!vQVt__mk6g*TSv1Y#gl{ zJhMX16uJ)GY@XV>odpe-D;?hsIfDD;eEIzH(KZ!=B(KTlE9l_j5W1P~>fEep+(lTX zt1m4MTC`Qm+oJ~WlHA7Ypao`#8)zs^fr0~~a{BaDLi<2)U-Wp7S~qU-A2(^h9mu*{ zfT@u1uv%M_Lmdql42# z2i%<%;UwO?JUJp-I7FZRlRv^pQuZOTZ9{G!K$6h=!CD*8v7r@TyC#fL2VWa2;sP+JuY;_zYhSw3}k@C z&VDN4N(t8T_8u8^Ko|hJ+Mlj|xVQSB&Pig)qIeVaq^c!L#dYCGXiBTQeF${EzrrbF zOubVh?7jc*b@XyU6)n#g4HpP)NYS~%pZ2{sq~Ma3nnf=NbbfgD3ou4gl%dmiu2A~9 z)2HPL9i++1gbrNI5gp_MYIT8tC#*1J5)s zFjEsk2l;lptgDni196*uC!J>P(%IUbm}+qim>dYC?w+#hg}@2!PjNN{(W-?zdIAnc zwvweuul+oKi@;jGxTI|$u~FN)GjB!>JO@)#Qayd$+gH)w3GC=)`YP%)tWUzi?_(xe z8S_>O27ffYlBm+k+_0_r-j0w?;u?mnT6+~$8ss;Ncva2wy#WFLgZjq(Mi%q1DGjZ~ zr?q9^**{y{V~gcF#|u*SQ3^1qfKXjH&zjoC5xxH4g#L&8(t;BrI@Z3XYCk510#CZ8 zCS{Lx2FGUOC%#0Tj$NH0$A8)hPv$6S98TU5lOt(i)!K{g!H6Ad}rLVQTYOhba-tW6)v#o)?cvr=q z0e>+?7=VVVb^v_CR?22Nn^@%AvtbPHqJO37Y^Ja#DZJk}Z#`!-Ex(q=xV=1_i0P2Y z?$9OfWHWs~01ggtWReeIu9FjFAy*)e;>aHY2GCQtv4ebbKPmKbNj^xTRX0JfSp-0Y z49fZ3^vw|?HPOmT0PY6tB=OFy8+ZywgJ?Z;0T>b3Yd|T2yq0e|feY}hz;@rC8F;hxE+f}ZVRLF=v08>jJMbka=CO0&UlW?wgzrLp(cI7U=x3bw^Y0jRWxq z9qGL`%&s!v@xAaJSW;z{nY{mJz`Z^1FnM9Oz^XuIzwQZGIP=b-?0(OmZAX+kJMFniwe*?`qG}x3CX(iZ+WQLRommBpjGL6T##pJ9&{bqS|PnO zp>kuV%tDdjNz#8zufA9Rp{vXQ(fr@ml*&EZt%1P(ueSfMTp5VzxcyC_JhtoK?Ylo4 z9bsjVfC%|Ik_jLi&{@#f+S|=swDLhBYbqWn$}6xHq}~OQ0&jpJL`@B&K~?y~S_c+Ztbp zT*C8``-K3V?wo`hWjoNqEMwV>PSPA&MrvP9A#fvhsCbfYUmI3!?cAq;33|EYtu$#13HdPf8CAu5UJ#@isQB$YwYStg|7Ds=Cb9UfX zuct0O*=Ig2pd1e(*F0)7P!F{o;tjpNcH3?!>-XP@u|*e59B&?vkUmG~{r#=FAP=s! znMoug+)%NMCGGJ&6H~3B5m=$7$AH-B-*L)-_0an}~w}o^SD9S(`r@ zq>VqKQGj%Vkvq8W+?e+#u2eV5bG3v}1%pC?>ExRJo;Tz^yomQjyR&<{t9~3v;aAr! zJ|4;8U!iV42$gZ)%wIZ6Z_HmxRqiq7v(j?F`f;%F^8#fOPo8=R zIp~>2I~n?di5%){nmqveOxmliz;S(lOM_b1?2Y9J(G3h8S zG~fV#%oHq>_t86Y)Oc%w3{(~;($_?t6ls)UN>Ma1%OLh@ZzhLGg*`7Q*@5=t&SUvD z8!_V1YGUs>j>p{J?SCFz?_T{lX4uad%!+%CP$x{##9{EeU09Rn>5hI0Ba;dG23v7q z5ohBQBBs}8IYn|lDQSCL2*jW+DdLMq-%pP24GqycJ1d8+@fL;njpyk`kEUd-%y9#i zNIm5KlBroL3s11-R@!Fr$#;IAV$r0}1Nz0Eji{U1cKx3AF0o4$3Fw&Z#q~~aDyzMr z?k{n}2xsqp^H~&f$>`iJ>5yT>sN^o~rXIEKAv#Sky*rG^slO-PKBS|WP z0)r0Ijf3U3ch`q(TN%f1O~^ItMLZKSm8SRT?6TYZ`l!tXFZz^kRb%G%I7hIatlF== zHB|SwTPO59!E^XmQOfED?O7d{Aa?4+zK$q`MaFm!bMxLV;+&Cd(I)L@?1{7SNV$l1 zY2O};p#}R>&cwMZXDSjs3jP^t*dy3GJZ;j01*l41`Ew8t)~Sl z&#gSn?W{@zxt#x0q;=z?+^y%Qwhu&el~BG9+{!4$&6G|I)r{5@nGT&b0<^C1F*z<- z2kO3xY6#R>syMP#3Gt2xD!x<0-02ZsnG;9{Qvq8Z%qZ==l>D26cd!-W=baZyJRV*o z)ee}}`P^I_jU8$r@eEIh2J}UH5YywQ*Ejd8okm+`JWO7%n?Ufb`E~K~f2Op(UWK(U zyW8FG7>1AR9(sd`fc!b90c9)2HP+zc4qG`Tidj1 zEC0Q6zUIb!`zBs|zP*NT@NGFyeJxGt7Seq0Snxl3CU%d7IT-ijdJ2KWGv;Q8$1S(E z3{lS$_pXkV$Pv!RsiYj#>))jUIi6Q%{Ny(-f%%wI)#FL` zC1+8yCCjEQVXAHm@uD7f(?H?VZ}G)V2z+m{9)6X7m8xP3^K_asWC$_uzm7D<;aiO{@mmlnLZT?#kf=uT*G zJ}tN}4KsnC15_IZd1b2mnV&Xwp+clst(O|=Z%ugZGB9GLYj5AG$LawogH#@AW%2sf zp1gV}cEX9FLXz5Zezpa9eZ zoY2pEGU_DL_9mAWw1n6uSMqR2kA%+bT(huUP1sGNssiTa2cL)zu~&DmLg&;GvKf{FT}hS>~gn$@Ngu zYPd)x?awDd{~&K;MM&P<4ANDkypQHPA=h+U$xr=w{>IF{VDj4`Sz`kbN|ixDg~|jT z6|cJW&pev?t6#5L^a9c5^ombPB&w`uj?nCsbjHr%{+cP@KMs5#$k}!Tev(KL&S94a z;o9GOd>@^)UDOAvYNFPAFfOmQ}&9?hav=q2RXoy$p3bYUw-=^fP&apv95XJcb}a&1xB24|A6un(nx_gk z?DkgTPX&HO;a?Sf{ex`BL-&%QhNEezr-kAKQY`MLrCFf-&aH$?B+9qXBnes+@)Ye9@JO7N3bRP(F zj%7pcQVofk1Ah22Ox{v(aO?0<^qffD#0;T=HJ4qF0r!ruD^H~z9HOP}?4xPk$iZ?N8WvnUUir)sF-lEu*4U;3xQ zIr6{Le3je6Ex6?;g&6jEzv&fl5}|MY>kpbBq0vO$f&H_FK=A+kXJ6(pkW|=P0|a97 zU)-Gk_mAkJvbQfN9Q%FxCNL$Rv(jVdXJ*b8GUkpJzzgJ>*tKiIV%LSmBp-?2lo7ir zb4^-MOiV^hEI(GO@xOGiMLt7Vdi>8FY8$9tKnG!P286k}j5*TY!x3Ti+!=Cr|K0i9 zj?M^63-|L6k(SPGW{wu;uZf9^|5a8G+S20t9iLe^nL8rvoe@Yo$bakL1XsRu9(MQc z`3H_jOT-I{lgAj|0-brl&h}0+DhRlR(;cLX-7|!p)g7cer2M>jBKSMsX5S9=TJFoQM;eGH;e*(K2@J$FzN%LOLohPsU5AN*jwg3PC literal 0 HcmV?d00001 diff --git a/families/images/Surface_Proton_Electron_Reduction_Beta.png b/families/images/Surface_Proton_Electron_Reduction_Beta.png new file mode 100644 index 0000000000000000000000000000000000000000..50904c85887e01cf859bfe247d62c880b14fa38e GIT binary patch literal 16626 zcmch8c{o&m|M%EJmPnGFkyQ5VyJ~E0v?4UhzKdaOW0YbL(n7LTl*%%Q>_%Bjk$pEp z#y*%~Y-64?Gu8dQpXa`x-*r8IJm+~hd%o*5gIZuDj`0&{klZy-_>*4&s^QUbI z?IS!t?lZ;0>jQjb9PTUeyV{){xprWrk`kn&r4*_BjT4)S*A=%*NkP=9K*v;m*|yIU zcEj`~)ziK^e_#isqaKg9k~>-Gr=Vr|Q-<`@`YARB2Kwn^DQ0H+*|`KB9{QP*)+s~! z+5eXtB~Yqm>Hv=9Q1J$B3Qel}JQEAzWce+|-PXoXnK7M}v8XvJN=gB!X3H{0H9I`D z76o6<=DTEc;s^_LXOY13P;d`T^qo85viPG^XjC1vKS~a?ynUxNHuKfdqzoU`D{(dA zykRTww`gQUyAtdQ96))#n{{_d^GpgSwY{OQ8HYIlw61k<$!bn#8R+zEchdO+u-3=m zXd}n$&fY_9(HRlnlxQ!rKVX-tq2OsdP@yzoz?`=o-SJ#%wW+x*vu5$N+2$BA07UdG2>uv8&?{Qg1p@c!%Bc_%VW zBqda68Ubx2J|j|L)*!=`r5c94i{Mz7Kl(rp0CCBjedP|vdL~)M{Y=l3x5u7q%>*+I zoA`*=B1${)3Omr|93nq>Tev;*LNSpzp$twDm)TTtCtGxhKDOb z&69$OI^m5o;?86Q#16n{aic>_%l`QApEPYVOLbs!b;fR@+}qi|uz!ge<|~)+Hb-0q z&}*>^W4>#L!RlXkyiOzzFX~0~kMaBP9`n%IMxM1A9HjVUTN?Gmhzv~JI2AB>USJ_W zZD|QH@+%`tc+QMnyTSM87zgP_MS0N4mAexx#Yq5eWZtx>+dy^h(;<^lCdRraCX(Jh zz9^G@VQxOezKKaz%u0E2xwN61dwYVPwx}ZR6cu~~;Qerq8;@SRJ(9G$L>@KnXQAAl z*Hc;IpB;2<6R4c|xU8F0qBxhezHaW8hE471czsfRfa_Ps+EHdXYpaqX$Con(3~yE5 zseIWz5_l#Tb|xBT8tv-i;C6uuTXz7*3G|^!AAU3?{pIW2le>p2{PJ~VU#%NH$WbgR`Dnx?z=Z9D4RTw(rgt?$C$SUTIgpUtA zvponV4C0I@=#Prnbj@)U^a7x#=MvIR6!Gfo%-h;FN>QkSb-s4#I|fFDX_vgadN?m& z=>+ef{4MMxI=>+E^3g5+Wl4$Oy?gd_sRwNnFne9kq}L{|{F)Efh}TyoE7HC!HIu2v zrOd#jAE<{SNg68ZBZtA@^!XoXA3?haWT)wE!q9gQ4Rr5^Xc2T~s>?uy>*T9=V@s+f z02vmUDwqMdEk>EA?5rVow+xIeqhAuOoUWPRrRxm_gBSC_d_L1w{XVDIWZ#DX28x1sTLMTS1eu2dsP62&d9=1{2hJLr=xO#=_t^ex2lua@$7pvE0!7g` z0=rp4S-L%-3bDJZj(c)xK*6GY=K=7Z#q|$5XgHwWfof7r9Lu zH2IB(BN}v>=t2s5#Huwtf7JT~z*Lx;>Tv+?l}Z3~&78SYZz%JEqz!18t?bZ_c)5mt@P@I}n>ODOo|A?Agcn z$tllLaa(voz0pglD!ERMl?r0SwQP@-#vWI33WX4*;l2OX2kN$gf6vLz&R(2V|BAyc zQCjTmLa*oSIzlA4JUqiC==iU9PjWAL=6L}SMbGJ;hT8y0!;dM`Bn@jJ;AhE*)1=^E zT9N?n7gHfPNJU+cxzdvf`IY3Lv(yb`Tws$seNymKXC8PiJ(;OGfED>euQ%hI+_(+{ z6Fif?;9uhAoh9&HXy8^BcuwIJN3y`F_}hmFs5((=F+qcAM&T54l5@ z2LSXu#Zob!TXdpBarWl>=swZwaMuhRyxO0fF^{(u*DSCk-@k2qKVpeI60wg#FU!T^ z`Ib+GTf=!_@4Y*h-RP5wA1^iZvdacsESl_HuAzc%?p_%lk|{b}@3UC~LFR}b-1_uV9Gqae7U{fHQrR}G(7jJ0 zd!FX^)b9|7x4xZqxuH$Cgv%Rhd<;80Yud$|Ez81q^~e2)ugZISmJC|*s;sQ4Sz;Jz z!+A(Zn&a%jWVr?WvxN2>DoU3D_)^=LKa7fq{jHdt^P_L8E(T<$+XVKsvj*xH5$-Hz zmnV+t4*?6qa6c@RaUFNJR$!sl9^HOi6PlqK*0pTbAX{}Dz=LoZnkJMUp)oIIX-ll6 zG!QWF*8w5rgXC7MCW;~1*nQ0V)|pjV{wPJfPsk&_?8w-DpO|t@Xz!8C`~(2pRKb`e z#|5iYH@-ZV@yN`-UH6_f>f6u>kG6dIzx&<5a$i)rdQC61?ZS#mQ^x^=2JhW^!y=J^ z`}Ac?bFSQRd8vz3+)tvy7$Zv)le6sQPE=v(B>L!k0ADxV&$$Aaq1v_W>iBRUdv7^b zbS4sqc?JQ3@TXe2yW?)6p3jpI5t1qWc@96(wzHCzCWLn7RJXww7)`ky>zj%VF> z=o^HV)#dzSeNVb>Qnzs}XaV{?fD={5^`4BH%%1LE01#A5fK6WvTWeo~7h?Po^zCD$ z)_*IO$UiIl{45nBEiRdv!6DObz&vQa?m*0ArOG5>;kMInF$%y7CU028HqK))iFsXi z)+42_szTSsxozPSOQ4e*6&aOO)GAmtf)D0dHMtYxXioq_o(FpLn4tb)tXU!ejjFv8 z70kYDu3Gj~!1$?e0@dsN*`MjZYSMilVY}Z^#yB46(eH>tiRWGfwG9Xq@r9SM>Lns* zdwKn*vE^^|RYddr;F7tax$-$i;6dSU_4@9Ul%Tc%f$aV6MNt2O>Jw?&JCL0R`qo@3 zX+K*;)#Kk5N||n_4QV%mK(YV7LKwS4bUXZ4ie>IozlHcuG1KX<*BuIq`wrQ$@Ypiy zGe3A62SBBY=7|6uM6!gjvC+FQKJw4d4A$`O(Pin}Gk;$LsON=n)oL|>`2VZQQ~|@# ztJyYl9P~lii!CUOv@+TP|1(Oy=Kf~>W-2b%As*PYcl}!b358FY& zxF(zte0t(|6VO}g5fR!RN~(c(g!a!IkFe)mmK@*gPe*>=><9Euy8$$g0Y>5XEcNxi z7eT*Do23ObPpSU*qd*aNz|64WmjP5m=K`z&#?C^lkGT9Jw-DU#{k~3J6!P>Q%d#=X#ZyHdIWDC7F;E3d-Od?r=$X%n@=9tkg(mO0d%4aZk){_& zQ&PQJcT@yO>B_ZmxAVM}in@8TY1+HZO(qu(Zf;&KmlGIV>D}%Gk6!jtPhzr3kRC$n z-Ci@eHrOH%<@_l_7tWO-|2TCV7NbBDaORj2f-K|kKc z9xn^)Q^%;p6dF=>8zFVd5ab(|xtaD<37(pFqbAOqql0g7?Bk*rG;=I;vvWWhES~6& zy$O|DI9JVBW=S8B1z@e#%a`lvkhj4yfuvHBSijzOV6>`pRW~VDauk>zJ!2SdTWcG{ zRm#N|>&M-FX?Yp88w>1gAg0oJ(y+;}&VtD71orb*io>E_2ootBV*T87SU96Hv-i!# zaek9mZ%_+9Ge^r4Ji)LPdg4)rZ1XKXS#ZE_to z(wSWRb!KmQJhtrGR2DX?sDyOMiAzDPk=VC%F9K8arY0!fbTU7&PO8hcYybS5vWhv@ zLh+W?GMZrYM)X341ME8xADu6Fc3rvb)nJ#W+frGf^cygMQ~RYaYA$duKLe|+(D zDWqkQcW~4AbXHzpzDY~$lTqF8GbiqxbaU6^Q7mztRFN`zU%tC?F{xwn`g4e9*=Si; z$LvTT*J?m${yk$PPAf^g(e?xMaA-TZ1#+Uqr9fk=mjT3+eg<&c1qp(jmwu9>us&ct^A6rYc4RB2=;`Iunlf!nK zVsfK*xR`Yx)lGc*0)CxUP;J!sv1<=00j!l@b=K*aPSC73L zn{y94={aVa?cx8195Fc|B|{RU+;Xt2LtIoE$H#K0e>=z?C$^d1`ep=*Up~K+tNoZe zbAM%>*H=+6`@3$H`0z#Gc@c`#A=PmA+SDy1p#pn13A-VDK4l~0?qTyR_%K(PSAC@` z7CL68p?0KV~h$VCn!Fb&szn2W%j$r6gsEL|e6(t)O zN7ev7+!{xcn|YRXmCe*#Qn7=A2TyUIX6e2mlF(L+>DKFg7Y+`VgppyE7ac5jJ8y#d z>Z(@5lRgiWeHhfBCdlq20=`I4CpEjb{_L1@*tsgx+fHVNJ}Y@QN3ugx*0o^cL)8=V zU?;CNh3wLzl7|mpzF*#Kl>P$dP$=!=%zv~&R(=T%NZqcEet&8_&5e|$upRJ56dCt* zRSw+uJQ^N~$GM}i`C6%8*2U^~!$TaLyPIj))*V=O`AF{kIb3v^1ocYaMOiX(%mIkStGyFPaV zphghS$#)}-X2p1uSSZK9er*UBBy=OS^C`n2p?eV^-5i(B=@H!yA9zb-HlZ&esBuOJ z#2YFwHsWMWnVWmxjBMFYg73RZvAa2iUXMM{To^Ej&5Mrq^<;~vcLLlHD-U{nYZ6Sw zuP}Sr4Pq5* zEFg|k{@``r<#EpJ`90$t`q#PhRXCqkLm>KOBp94Ri9@yWe}F(r6x6nyn3gl&b+W%( zUotSE#?cTU*O2TAyPx?3r4rb%(H5GR6{@vd4=1)MhAdUIro`AGLLR`9@P@>4nHQOi zy1#V#%PTKyDZ%Q-7>YW;wn(e+VeG2oBHu{)csAvhn^Hu5PtOp55T~zCk6FGUmI7OG zDT&nj<1H29jXM(4tiUeUp{qwIZAKYm7&%9JTzQj*%x$5f{%NSz&Nd@Rf+9Y2ty&rk zu08{SC=7ZMWf{ihZ*VdMME!(sLu?T!&8_t|F!=F$460_sl2`v4@KS7e@K+JZ7k*>b z9X9Btk~D<@*)G7SydwpXu9zF71|W^?UM$Yw%tuRfmr3pr`);v%c3E@{l)9Vz9J5@z z2SsY49BiLC)tLHsj3H`U)^u;#K{!Eoj^;@L$fibHcr0JL^kEqQE}owT?iRBc=x20|t=&F)FN{Zq3+ zZF=BZOyxX$eJCY9{3;-J1CNEvAravRYf{clDPS;C2MU=o$H$>c`7=fP`)<7^aPFf# z?(|^>!O#8YEcR+fPHEmHyLba~gOPB2VSxd%>b-O|3ALM2<#5Y*eSC>6s4e8-@s^}q}y9>0PSH% z2`|4zs~!{)PzOpP&z3H_5_N8JS0S-2@R))ApQFnUb4en|;!gD5i1K^f>oG3QheWo{ z?a^o$uXvOoxTijAG^FD}s8NXe(5jI_mAtNb&O+Q)ZY}w8dSdIw^ZpKHI0@(8F_~Rb z+MyL9R3$Gq2ute}O$xb0h|$=}B<6++DGc0_X1@2yy_;0AgHe+IX%fB*k3eqW;wB;5 zLmf*IUERCA*~XSm-hBsv%*$(-6*ZzX?q_^9*qLNvA|^V!i5PiZZ2v*^?1vfd$R;f+ zupT=%CP_l_8dly#Bg-RR9i!_bULv{^`d;6)KBV1Gi}tNU#G_D}o|^%iTJXTpK@r4F=5lyQzTQep4d)}z*b6;82qLK`Pjn2~_!)Eg=^ z6B08t0>=h|*RE1w+&|NydVLGk3V^{v2D<^gE+MdJ~`$tugs>(HyRtyYUvV4ms-e^Jz@TQl4nbZU-x zE(tK&r?CAm&OS<%Ucv_ksLf3^r9rf(9?#aclqVL3v_S<qt^*Z0y`Y@a z+Bv7ypZXlf!kn{C>eWxZ@5#G_KJ#5TRpW%u6txawuHy--oz5Qi*IL>@higwoe=XBq ztRg2h;E{w9RBO&QM6>dcZ$B_I)t;zu0@*aqW_ob9!ACY<7bA<=Bt6bqkcj{i#O)3py^FVMfK%OUIsG8oUPJV4Y^z?Tra` ze!k;Jt~hpl$$YFQBc&syV@3Hm$u%@W=qA=p_Wwem4sTokc$4;sd=dhAV;qNiQYL7} z$8%JdlYzAb>3rw_fivQRxrusNtYcZb-4SrL(Zbm?Z9{XBg=zU3dUo)Z98wj88t-`H z^SCCTheGP$ov0>o^=Tm$M5UosHRVq%v|cw?EjUe zLEidmeA$cvs}1)@k&&>LX&rU!r?IMk8A5-PV1t#dJw{gvnk5KHlI! z6Ri8yU-v$sTOU7XAPAT6{D9LYS-p)|-nY3KQBSfXt_&S}&Q`OaZDwdEUSYadk1r#; zKJ&t`ds2TUP(qqdjFuPJynS&_0L*cVU_4|lqOY;o5*EYKE09pM{O+ifu&*XD4p zbQ_<6^}OLhOsvPQ_8ns5rHyU84r|JC@}v9G9JMM4 zMtjhH=}yN`R{TTJl7<=ZPIu)b25QdBTj`k8d3F6w(yh;yV6Z{3b>momHjyOz83MT` zWOsbLKT3j`xW*ZIE0bY4xjdP&^aAzGK!=tAFtxHaMd^?_^;SQBZPzywI3PaY_stgB zq|3)LH!-4-oD%MwND*-}|CN024DTTLsTWu(A=)_3RufkP$LNbeAdm!ky*isIg1m`4 zWJn!$B*rumg?gZ4$wiG~;ygJ9pC0qu{9Y`_5S7){Ubp8MUgd_ir^j97Jp>sDQ(l`v zzW$nzJo%YmoOzHp^5ZoIP(9*xC<|jap#1348lgy6F zTxs-oJp__4bWLkR=s-e9KkO<^A&!6XA@4U{D6wa{oGQqo7yfejcff1@rX6O*^!5fp~mN=jpNQk%_w&c(sIh{@I5gWbOt0 z5*IykOFnc(DAZ!cK))hqp(1Z(L5n1=Ql$<8)qS~3Ilz0YorjkJ zQM%j4*p$H~h_b=xTx>3D6@U6VXCI2DV=_{3}178T>{l%n5N=Yn(1hkN+y-Vd!la4sg z;}pjb{K`|7JbhxW(I=rOb<)CUf2gkNoK8oaqhrT)AJ}~mh={h_!5Jq08aYse%o^Ex zG{2%;9)oJ#HtuKLPyv_^(`mHY*K)c-k9@L9+KA$TBzYHw!S)r^ZHK$Zb(?;4ZYUNW z4Mv+n{}hiUEHo1)5;^K#DMQ7VTL@2+u1L32+F$epthC{fPVubn%nrNPhuY2 z;!S$W5Z?IfBM>8$RN*%^;^_KkXZWt&@Zy=vvZ5q#EQy-mR-juK$^GCZ>>#n<-ajdFzL8CYG_TF$)2G7KG>Oh=n~B7j+izY*0`~k8XTy1>Dc7+bv*TJ>?UN zy@Tbbg)sYh$508Y;F8kDF=d>$<@ou^59KkQU&(9PwJmX3*1?IUmpn&2C#x3sU&?if zgoiYc3qGFfYeB$>5bLit!eqi!Al0VOE>1GcnkZ+dF=aCor*~aDe zoi_CEP&x_}aF8#eok7b9M1CMfpFK)(j7A)$x16v*A$%sIz&ipw$TCsGuyw_8rA-TauI>JoG|hqQ9!3{G(9nTygr zcnWjK=W}Nn$!1om$Q@GIeCAiEESU+pUTZ{R5J3ie)*=ocmRT@LLgsG`>%y0^ftb|~ zNe*y)qil`n{Rk%I9ak7ovN=q6Ssjj>dw=avInIRQQ$)fi2CB6Wt$qj%flF!6^-8g4 z4eEz%&n#vW5~sz#8*JU|jlL>=ZMFoFJhZn9w zBetD*lc)wNHMmS!4RpulM@Gc13U$J>9R%`ChZW5NN!I*pR6LcDHNTb#6QL8CY_5EK z>v=J?np9e91>^&bG2)*Z`fsLV?kCQ~8ElWOPA`0Ku#1Nl!EK-EkhB7bc$ttyy1xdF zWScE*!`BvyJ~ldIU;{skFEk`0BA>*WS`k}u3)}4a@Zm|5QK(%0oyiXb%kYi0FBmhw z=sXkm9ZQY(J7*MYRyOuf{ZQS-W!2Op-R%!l5ko|`?%X(ag`o;phqb=Bf?gYg#BJRr zf+j6Ibx#aG1bX&x&rKwusetS(9>%qMWD#&CR?t8yqv#~-c=AaYqmUZ4*Y)=FS{}W; zrk!BYV+26-tZs6UC+O_B(t$0G$p?EGW|=uXcLw2WnLx6&wQFePdI!EYtz3IrH7BiF zZXOz%B^tJrr4x8#p%$z>>yQSSP`BNDN_L+uDqvs7Qr-oVD(;M`98tY}w{>@E&b)@K z@X6m=lnQa%)lbsmwq1`#0i2g(V^+~-h@Y@@`&(q<5kZvcV!}m^q_pwhRPR zz#E6D=~C>6?Zzt)$Vr^8mY@8)3+qdTA5R*+K~i!lYXO)W1~5UNNRb0TK;XwKIMP|W zr9aat4(y2FU4jk07~Ca4>UYFfAweEMujn31&ra^Nff_BGp`1 zZ-b3d8Mrv|IjtN*iQ*zk{A%qd=*Kg@6!7 zymqo2{5Y!PT)85%m}dMA?46JEcDC92qy@2v7fw2O&!Ag$51kWmK^HMG%V&-eCx;Wa zJIm#Oysdnjl#I!Rg!F}Zp;Fk6kpk;*gO zcj6}sy6>z-I^3!<#Ru4pVY-~$g$b?=E744xOR zk|KW;bKxy+0rDi^o(hZX(;z0N=NAm&R1z86jeR?M{$}{3ua93#ueaCvpM|cBPmQf) z1rG4zLthS7SgJ1i&WVH$;C5ukj^I}Qjxjy zgwDm7xC?+W8>$Rq-b?-%ZvJc@V0HK-QaZ0P-Z|=e+VIyQ7I#vX)aa8dbVA4U%TB8r zC%l~-?Z^9y$231<;&B<;Fmq<)6AR-w0bbPywxT>*Qm6*YBhhgtfjPI<0FVfRB2U9%Z3rMmH-lS#({ddG$waAai8Aa6O1?OIKPv_$ zSMy`->f*tj?rmd?K!hMKjZ<;w*3r}TcS;vjuf_SgEBz1$NLEh*-l19pvJ2_(DAbg6HCOf%p&V#KEL|}M9ctNgWqmB^cT3_ z(!+qa7`@2!L!j*rCMj@7Pp5CKcWMO;lnsnAiu79xUQ(h8iIDLu5rNxfsvA4Dyh(bC zU^%WmA^;ibhnl|;L_ef`trzf{1_XF%j5r?7t@%pf=RPge5J&r!EwuKhB=0H1dS1zK z&~E}ID8i5*DE=;WW$Floi7+1N;OE^eYgf_iU%rPz={gP!|1O#nWygV{B~1`eMf7j3 z2*BC?A1K+3OE7y{qjAjsOMCz_{*4qexujQc49IMqq4Olt(S5W@El93nKng%|nKWo* z>pHFN?}I+=fpsCcEuDUBr9OQX{$UHf*b9*B*x7H3(br%k$AYSrCoR7hSSO_WWzTqw z#2jtBLM%?mI8;pvax|EaWbmaTx@%}%KJ0qLty$IU1|4L1H@gT^tQA$b-phM7atOt}P zJ?Gf-wg=L-(;P?q?qNG)N%((8yL&GcEFU&J#*n{`tiRnv8O6;fJUA4 z`OTvO_-Y)l{;-wUF5HWty--3zI^}T6;SVbUN)mrB8FipCdG#9pIbA{jdh^}&pNkE{ z(f>X%(}R9Ca>(2OmIbKr&wK;@9fE(fzD!GjQ;9Pw5`PFW{}ZiEiup-uE|rEh^oJw^ zf=d2vtk5$y*%mL3X)l@-l1 z{anmZJk;-31|KLmnBH(V1r8KpgU)U*066Kg;vzIffs|fK?ESrWMvOOR($)80hh2i+ z=syf6&w*GDq1afCuFo6>XF1GG?dsGdd!Jvjb~_Jn5d!@$=XLfnEEoKdiOz`*f^NlX znCGGgO2XPWY?4W($l~hUT8xQt4+05%u`v2}$7bHRDWP(lM5X_VMrdr-@Bs-Knha56 z6-BRgn(upkMIid#*tTpas?NRgIF+rs>K_*7(v{@`KVp~q$f@##5vEO;ycZPo*j$?- z6|nihQGav@bvd}?aPDeO!aZC(H+zT8m32aJ+}C`y$49I^V79_A=kLebpR47*+}cO! zwJ4YrIuKY+UMgNvr+O6lWk0sJ1kUezy^3li&4l@umSFsD_h-UbZzT&ZPtjmyqctU~ zwKbvRTdVq(7tJn7SRg!hA6&#f_puobDDVm}y|B^#Fde~hqkO@}cWGJ}=R-_g+y_k^ zym2UavgEUAHk1!!9_*!61X#Ops~O#fM^iQF(qFVgedUTJ7OW;@vg$?&UvgKH=a&-8 zXQax2hm^P^wA(oog=v$<@Wt1;AW}>|cRU4l*t??<+qfv$I#ew#er{xCGBQC*+_nV% zl{MuM`8g;ky8l#t#=f1byg>aInEv3X=5JR=<5Ls7n$H-7%;ov{yhX>dm+2nhdp{|} zGRK(_*oN#UHTY!^kExa(&H0z3* zrUktZ4d|Y}c%|%s(QGU53BZ!DQB{1nKW#AB4iBLmo|@g_=S`hx_s`hJBnU79*Qv~W z?}x{;p@M)OUj7|*#!*FV@Z=D*Zc=mqV=+CwBej?oA93<*>teRzK-wtc(+wOnpj!!h zRaos;QeyTSO^U6@8K>83O*5qZ%O?6-qCw-ZOi98^lX55h94R2btZ-0$>pN|T>c6SB zZV&Ra^cqyZ%C1pHXWO=vHQ^e&J+N9U#7g|bhgD%7r`}I~`J51YBP2Ye^X!-&V<{%< zkd~H$fuG-Yfq-)d|HsIDy&W$zx zSSU}cL*PJp8pGM*dGky*6r(#v;k?&J%m$`9&G-)e~K38^XC(B4q)9q$C9PF*+_uKVbU z8(DP*#PpM(#}JTt)6Hvl?sb_$co=nwi0GXUYOoQ!FFYn>>W8kq*X`4>*+(4S-ey~N zv^<${v(-K1gks*8&E2z)2!6?j33S&|i4Rx1PSn}1V?o=j%O48L${>6-Fkb@7sIv*T zZ~j@g9y*=HjdzP2VvI5VhW5+BGB1D+N`7~#zPdE^$dR5^i*s)iW=Io8!r0ML*U5T( zwk(clgPE)tlb~XnKFg-`^_!z} zO^LDXkf6wIuVm-DVijXz(@D*;PmCa1OSF5Wyp(b+6a(XyXw50N9;*t`sL62t+{47q}Bf}UZ*N-;C8iA6CkTi4G-g1 zhc1%}?Zc}G`(*kCqM1+wCq@oqb+ngtG!67a+XJFYa6y-zis6CJh$y>1%h15&Y0k*C zfo|e+?GCd8imPezpeE8f>N#mfMM9I`c&s8{sjFD)jVz_8Ko*+#X#sCN^fjB+XKpgU z*2eKf$)t)(i5~iVB125NNDA0Q(xtyP~c`{u6?I#_ur|Zwv z9AummthPRHKJBEYC04>qUxNlHv#p=|Zi$FvgVqW|h0uXvIqfQ{&V_T{--vyz@y7Am zxj(~*(W~AIG(Ri?(|Nx5O!VTW&1_M!ntb>5KFu4w@|BrBm5WO_8(2UF{&=UW-`1iQ z_IY?H65Cy7UZk}CZs)U=kG%1o@iHEZP28UW1#K|l0`8GljPiJRzSW2@YOh8I?{Pjv z>)tYJ73BqiH$!MWV`t9w*B5j;rt(9uz_`3VCj*&*J|RGd&ZgZ;^f}%f~=FaI(szMcd@w@ekymvMR%C3l4xq=6PG=t6hZb65IpqnGO0le-tt4!}I}{ z??O}W=qjyGTI!)(`HCFdx)Mw1tQ2B6Uyfe{*k?|?} zY2ZUs-%Pz9<35BT>0fF6bFA?M|21oCQM`Uq?@i)7ts4?W(xP8NWoA(XFqCUMU0~C@ zVm7IjOG8UzX-1UjZHzf0VUc>A+3~j#K)#qKq$hIrMozi`=*Ca6>OTFInZmM{7X|G2gnoqujQzZd@6h=s zq;EeCP`Cd|_XE47tM|%(I17g!TF2eN$_IX9!6b@)pzRz%4+vKiNX#Sr_5b>aHIgcz zS~d=faW0JtSsEL>uHyCx_@u^fl)Q2fmnVW}=d=Yy|Lu>QomM|~tH!LM+tOSpGf6Zn zHEHpSd8gg(+IC%>kmeZQp@;}hhE%#iskaiU`fj)Wt+TQ%9X-dJ!Ea}sat#(dFEd9% z0CMb+ssG#CWmZ1C-TF>rXy_0I;BYKy7E1p18-q!}?PL!qnY0g$=-oWt63U1>sPwN6 zFmVlO(^hZ>THl%w2hYqG9NDV5^8>#N$X+4a2>8yP>e+1@&KEC>ZECv55=3y3Rkb-ob?w_BExepLUIqA4CUZpZM0y_LQVfdKwi#OxnuUP%-9<#()8&v!3^ zem|8a|G!6d{|YJo_1(t*gEtNW9U)N|Mjr1s*f0Mj6?mOA%*YDncoXKN?cnDG`~jU% zI&nf?NmX7+?TWIdwvwjy2`yPAC2b|8k~H&{e{107r;?CY;>>UPP=|CCRFx1*c4%PF5A zKwPyT4K-OMS*4uLHsycZdCn=&$rEI8S^lJ>&n+i;6$K>;Ba6$%)RW;%{?Zl2%bR(i91x`|SY3&7=J<*8Ct18PF+hRpC&71b>v#?=js`sL!;kK*%<4xD zzzdTv+c1S(uO6asz1?^sE=2D)+@DE_-_Wk_M6_r(w6bfuh@056oo;g#J>6fBoB7eo zIN@{P8H!WrBWOEAl}}$*EJUbBPQ7%m3#hqH%e=fi)iB%OHR4hI)B=Z;N?RlNt}@Je zjTOXoOgKw2pE&|FjeNLH+37JH{sO9Dc}luv^5Oha^6yy{x04V53>vwj@%OXiS+2jI zCEm~-eh$3+o$By&!|BQ6ho8qO{%4DC32de6D<$Fm3JGA|C_T>n5(4b-MsDE-n9sa! znqaJ8IGK7;me13`!k+|FeG;^F07UmOoH=Z-w=KwnE57z5=lw#0@ZU1f+o!*S>5iTU za7vRtl}FYRf8wy$0(VyjmX3>DH~X}AcQ0i3_}^}z;bMJ5w@|e4$Y;T_D6ZM~qG7Kd z0IU9E!X)I^-8!ta%Y^ur?%LFK0CBPWd`1RC{apY|`(I{KsGm+Wh#|rD-&Fai__|>* zUsLS+p-2E-g}G*sCU{{afU~&*XAcWrht%H_dd>L?Knld)c-w2ba_!mdbSE|SDFBz= zC_0EIby%$}NF8fG3IMTro$bD#ups+Z{X$?jk)&^>PdK+ zPiaV7W}tiQuu#2uNbz;2LUt=K0v2BfXS#YnxEuDhSCZZ%mNfu^#H_TuiFjT z0zk|`-FXhL_U(v_pj+VBIPVkE+F90H*IT#NmYY^XXv;N9f0e_V1OHO>sj3V>?Csve zYtSoVxzx-2oXG=U{o4tA*p7wcv+3btBv4E6k5o9P_mSo=`4IGcLsu2~C=P&iuwXSS z-$N9BYNwViF1vu12&ssR0!KyNkusO1JYmtSjM~@gioOK~j1U%7e=r#;Tll&K0e3gY8p}6I%LtCLxNER;lvJr+2hjy^o_U=oAI(0i8)H(6_y83 zHyfc)@TX>V?I%~CMox;3VWJKI*Jrr4TCPo2CYL9O_d+J&`uw`tDn@BLBa^ci70L%N zyc7pznHCQ2&%6eP!a;lSr0p>pA;-7205C`|3OofcO6-}W%t+v#C*h^Z-=WZdX<4$- z;?)`RWYcRw%YG9(-!>gQ-I{VQ8=t180#HO?J#4XQ*j4nxm%ZesV@%_S<#`pBub8q%CTQ%K0i4N~E7|B8G8CxCuNn%J6A}+E zU*^A4H~7#ATL8}oaN2~Sj^EdaJo@xrL(H@epE-!%mtRA$lbI);g(iT1+odf{HU4iI z4Utanza%)>zo_H`5R*Bd98o4#0wBJy@i?s>iu$0kz!+aq4MDXpf);;5S43K>S;eX^ zeu_|Li;#D8`+V4-M{UYUER~mZ<#T*>yj)xXlwiBLuV;qF3xE3X89*~e=Fna>n6Ax_ zQg!}pi4NnwJT7qrEoST$W$On*Fp3Vu(cu zZbx3Wvf2T&uL|DE5+ZZngT06!KquzX;R9Q~Ck`x8&XRfj77zIQtcnNi;n;IeNuXCE zK@W8}t^*}L4gR&l{}bzVFwjZ+_lg{<(S)7ayx%ji7nAX>o);X)sj4;PnTrKx>78>2 z%X(8ojfqN+-44h6?^EEO&qfNX@3}ajKmEbpGuOdY&hPsAfU|MR`&^wg-DdV4_l*u#J(M=KzxxD6;l(kjlT21U(43ivqJoo)!EOx-YpS z1vc0YVJ8wFg9*JdFr73PZ(@>H7TaDqJDAWWkym#f1R5v$-q4Vo&374-p5@EUCEv`4 zz3|bS;8#%^1@Tut<~+jqOTW-pa4ly~sUBY^RNJvE_GAuzeXs2B^~=ShKAvwYoVW9C(TJc0wzXs_vp*Lo)OAkeba z0U4r^N-~bj*bKN)s(H6!w{bUh4Mv?;2i)U$$Dcg@{cc_lgE~Z8?P^90Gc(m!Yr%et zwro%0ssj4!lh^;~293BAb_z73GpG$TP-`zi;I|2*J8M82kk>TG*EeLvzigoP#{eUL*>XXn>tpHbepUlJH{dRSgNB)oT}=a)QO}WLyl0ilF1PkD0O>R%vEISP z3D)YRWzRNOnLU+~z(QYMs0}3xy6FJb` z`e$p_s37gJnVaRmwn3DR{dcCTalQB*n0vpWk;$IDPZ<^;Ih+Tl0f9{J91QofmIjwA zDX6$BVI}h?ag(|^}mn)+j@VKp2|YIbV0$NyD&ZCFAPDpktW*TLmj1DosD8^2{H-crT%CO0KJZIE)fLJ^pIfE2hWB5}58{Xk5uyMG zEX+F7;ni=TM}AicG#ZSSvSa!$#o>^i!NqA&84Q`=o>1PrIs>34y1(aoi4bweo?<-m z>dL~^f&?w=fid%*-Ke4q11yWnmIw2q;aTUzbEe{&_+{Ys3RVFUMjip6JELf%TrUck zFkoJV_ZiWTv;C6479*`yd!EyB%nzXr{p5i0On*=t;{yiA_ZcNCuo6rbtfb&JtS$ky z{oX2ieN$6qQTrNTNy?W$N}7F3rgGs#6jcG!8#qjl2FrPAK|a11%wBHTd!Jz;VQ9n) z0to^(W4{e!-=%Z}i|LY69$y7VMX@Ua*0AQtL5+oxRP;+5IKmtn#y($lF*g_RbN=3v zRi@$(2O~By5qf{$@IKw6pz-zt|0podlj{~H2XIejfG+og&&~oyG4)`SfNFxEzUy0g z@QB279h;8(kM6KTmwBL5z>S9jU$!W>=j6cw`vwfJ51LL}>%p2%g$Fk^zK{@+v2>Y@ zxat6wb}uGZF7t-&*8$1gpUe#jKs~)U55Hfc@>MR%ny#^TOioX9|8ZA zvL#QsqX$!Nd^&X-{>yLb`i^i&3ouz}L>2x%vF4weRZ`AN4RwwPz>u4zv5Qsp7e0cm zf3PeEdM@qOffwn0!=WaoKz{122ZU6b!wa<{;;n#hZG{HZ% zNccGkz#Nrc=fVb}iET>HwfmgLuadw{^w*#Fou3Nh)Ay50GWo!FhtSE!^+eTU%pVdh zij(yT=_4=8CUGUgP|Kd5DO56a?wl2@4*MK;IH5yx1&$S|i(hFD6(Bh#yK*$3hVg3} zTQJ-RCFqy{)KW2UeM7ez7dMp1Vn;Efd+kgx0i63H0Iv>RRS$8~GZ6!t?AzTy%yR%J zfp`+u`|e{BlpX?j-v^=Hip30(@LRvF7-mg!^ImaIcOa9}B+!^D5Dlvp7bsBq&t~d~ z{k-99#A9}cu$!`dNmtAkFb!Wf3al6uHFY%dpi!BA#45rDh|InNp9^oNwr#4_wSIp+ zx(GfRT#!beDW(F62n&tV%4E+ksbaMQEaokRe8P8D-qFjEdW-Os?(c6tWcNg{Ra?F) z!Ls2(V+;!1B{QxYCVd*J_jhkrfRq;?H&q=X;RLh0$)c+&_2WxO`=gA`)(I$Z&Jfzw+xNZ>}!LlqlP!W_xinxAG%&AaCT8?s_j* z?QHh!lH68T8?Y$n)3}Up0<@K*X9?e%QG8wtcy45N}cHFEnS@dJ+J z#sBr=-S`^DMO=hLm|ZaJ4kcBWoW}1|(|wZ&ayp4N1s1_z$|%+P8uPVocz9y4lBN=0 z$orpKv}N9oWw*!vytp_ofLcsL)u9@7i6b*M2fiqw1#v%qPN6&ClfvzzzQcakVb+yc zr3pi_h0zqObT#~SE4fz|s0LLgZlJ+yoyBo9YNr{}PEx-gW9u!kzl1=>X~m)436 zO`?oQe%LdfRKt-vrw_A;Io2pQnSez;I-ZJMywyMT&DOYe8qU^O0{u()7HigCXqh2S zg6M+nKwly6P4=4^9tw*`@1WL?Md6?U%FVu>t~(q)z&aZP81#n-P?v(o45w3!D5RSO zHRX5;%{BTk?duTcRELSv9-%Wsm*uih!pZO7ucjtWf;_2x7DON_x@`fwRXR}~H}Y~@ z5nGdlQ`}2G>N{f2V<)ZkjYNQM79pPLSZWp$kmD|5Kb~?w>db zivo3%T<@L9@$|6mMPAkVM;BK6UMqVT7^O)7i_yf3YW@oBi|V7r#{lHRPc(FymsR#T z*(_aPj}IlFvczj_-ChN6WBDBIx8$Ll?J+6gL%po2R~BoyyD`Gg<+I^(=dbdOY;DSWLBmMz0xpB-wz1o-10bojSfIQ{AeH-A30=^>4fC_ zas$8?JBAbq+u&Nz97yYe^#PbB{75VVATHvXm~zU-13&P?leAo!sDFLDHZ$~84>DZ~ zFp!4)p*sPm<1%`QT54Ky+f#RGIr~z@w)-ovpI=5e{=`+(IsCdD5Y726R(V;^O5j`O z34w~Rvqy!M1Fov`yon!`X8}g-3$79g0pX7K#tD^{cXyt=I>QG`_K=dyzS)UnTBvJ&r6)>PmTJs`O9J2hf{AQyd3SRgqNcBBxU5Jj+LpLQipwry= zu4noU2jJQ|V%_T>Z|g>yUSbBOGR)D-R3^u zyqUK5NagXarNt+HkMr@24aSqvmr6DRiFMJUyU(+G`soWaoty%G=W$@a>-S^?Ja$iu zrYrO3Tmz`n+!!g|l{!LlikuUvxF%bg!`@w%khAb^S*Ph;{lP4T7GSP-{_}0cL?bj1 zDI_A?YilhKRRV#vz|Y)_a_@)G%(1_m2$Vb$NJ-2S%r7FI#&)SHMrDkA`$%MPL8ALT zHk`M6dRXN}bI{gby49em(gER9;ceXWJrVAi@&iw6q1*}!jXUuyRHG-TtQfw1OG$VN z^FwLMuJTGc?G~(l#tgHDM8d2;v)ZHM#t{pq@ljINWzi2V(=}?G0NqJoic569^X)X1 z#4=dTvwsCP#nGyIA>T%6bI%?$&K=@Lg4N05gp~0-Ps5e6NryX6*F|L~>dv(lXCODq z#P0h)FQb`{i9Ri%0<$^2*n$Fl*M?5uUJfw=_A_A7hNRJQQ*IF0zW?|7vhb?kBUqs zs>^VK7~iT5zkX9eLdzc#zG=V8I;Cj@2{0nM;jc4=Bw5SRm$GMC zM<5I~e}m_vzQihQ;%PD!Q|4;wW;*!^nP2q)0g@*LUzf=jHp_guFT+9N1 zG#2+6T(Cq_5jEyK6s>)Qrrt4`c)H)`bhfg(o71NYVmxDBJOv8sYo#-0G6Z^RsdTz?v7n`K!44eH=$`GM=tm0XU$IrpLV<{P*)lU#4%wCDz@6r0G;VQS_t!!sRQl< z&DF;7=CO?9Vv1h9z7r>}+8_OC4lQ-V?cEJG5%sHHCYU{vVa?|~3nKhbQ?DqW9DD1- z+kc{f+L&Qv^t$@M1L$s+iY}(8GNQxJeko{yYLM=0fs}hkkzIHK(nmPt$gz*r<$ItH z<^MkF&ZG7It#^PPjggrp-OPOhzb~|Au)+7H@gdY`--VHC=@k7YA|zUQGAOrIMQi>! zJR*366U@aQJ7f_|@?@)F8Esy$l3A;e2S*sC)n29}JXl36-l~2MId@z8^UIj9Z9SCu zS(53%ZlQv=cbDfdO(sfbjAv?zIHMa-^I1H!y^hV)&0*P%JBsyG40D!2K+jXTUjnwU zXjrQ62d7zliHYADwA$5(SfYWoiZ}|QF_OAXLP1Qe-iCobIeHw?GArFL3E(AZfAMw)C!V2W^lSVi~@sYgy_Q14-oJ@F+n)wZ#kEe7WnE=2^^gHFDABluq z_0uEdt?QE#ExzB6fV%kq?{hr6wR$;PZr#b-mCZ;#f5)OM9yU@QqL56-7LFyrMx}B z>oF^v-^+}PxmfI5rcPNO{h=rpN@X^twOv0w6a@(IbtWZ5&QmPuCUXf%MtIlFZ7H=1 zNIP;0EptBvEn5QdFX`fM;{d{40x$jgz`uL1_+N5ZsbM8PW8z)MJiswuoxhJ<;kn6o zlh0Kot5@`%s?MkL`TXT3?)4)(CfofOm*fX^2C(1jgQ$bhu>iQ!Pw|Ye4So^SRcnZ= z+h)ynNWZQsP4*CHTj|^7h&-KZRMJmre)r*jyLHHizAi24RZvF^Z@#++L0jROPeefj zHlEFDG9(Vtu9Xdi(3uwXWcV5F@~FM}Lo2W+(IBylf8m^6G~pVcJZp30Sfl+zoTDo% zNK;CP@O_RhopR4jyx9;FHnli7Oj@vZiV*%( zsh~_#KhQei%15U(?PG!$5*{MMY<1Gbr=5PH*QaHJ8@`gzJ|z%QFDvijIx~mpzEhun zWIRmmSc$O$Z$IFzyAhdJ2Eo=`DJf4(98DZIx0JgA;Zmn2P4rzk;57Rd-xET>+SY=Z~wDbgu2bX z>@0t#H6bj2o}o-)v-j`vB0d=WC>&S*bmDjY=5H$x->4x`$*S}*51-M*@|l2jui10Q zIZfXfOLS}UsLBmAommDf^p5*Rj^;v9Pdl%8E2f=Or_+~M&rrWv+wrlq56huscXsl5 z<3r!>JtIDjw*VKXcniHY0gMmRhYgV%7V zDgk(5-{$j{!JSiy7Us~k;xX+w1-EVOxLgglOUqk>-^cXO^<&$l80OYG1yVyp(Zub| z4T``$jiioZ>jmrNE(xpO&*qh>00V4~B;*?yW74UtM2dClawX+<~&QDnX4zQ=dUUA!#0L;v?#w4 z-w(cD2EI!`9&y9)NIIV;1=;hS+>=Y%?e2_XL@=L}e}4+p6am%xUGqAVP=*=KaiS(? zfK#@88uOCQdIQWqbe>6Skc49_QW8pHN~ag{T8}&^@a{7-Iv$*JJDg6^dVZl3)XQkU}N!1I>-AJS0^ZTFM?z(yC#nxB#xw-snCe13~PA|ZX4p?vpKtK24fc^-h%OD zy285>1|L49mZ2BSBl|^DhQG-~zUTLL2%jEm#z8Ijnuy^yF&!H__q_N1Yjd37g0yv$ zt478AyB1L6M>94+m~_c!H&N~y(#hc5mD=*XTIyjB1six3GqZy`d(Fx)A2y%$)amt3 zUXk+9$OR6C`4UGfo&kK6d`e%`rF*`fst_#v+(}suC;u^Dab_(9$`G&`SDvufEuASBOv}tBePhCFX9Zv8l&Qg4|^1V_JW_Bn;g=< zS&B5BizrzkdM;(9K%RxG^w3pHqwFteNc$NP3z(P13*erM@fnp_kg|IhQ!#$!Vj`*y z0kiX53GQI!vNM$qfsXMH8cSHcfv8IQ;_VkA#YhXgCm%ENdGg}!rLJG*O_9JRm)BkT zaT9E7;Qg#%9hKjznn5_-(G4472h$;Sn#iG8_u*8X`N^bjHqOTdEZr~b@YMGbW{S&{ zyp`>{QtE@*a$=(k3hoI}J_+AdgeiqxCq)?MC0#dx!ke8MKwOyZTb=1FFtB`5NAaj14h;Te+7`!LKg4*QLkw=w_oT(wP zGjOdqohCz2vkd>~mOc9Kr+ z;(VcFke3;{4>ulhXDx2KWRSQwQND8MdJr%Fwua3P{3N}BUk9WALJ{)uV4X$7o3`pt zkE`&j^J|~KS8eGNW%kN*ID>#iW4TX7wLheoeW%kJZXdy1)9S;pBs9o@v$1+-R>TwK*W)jSvU3&va4tPyl-NgtHm!Ha2= z68wfYz+P-BV^!Bb$~<)W44({2H+f{lBq&(t8&##5YP^0&gV{*5L9Dk@-2|541TBcNqL;cPl?ULctMQ^#^;@}<`J=Cln5H8O5IQAU*{SW=VzqDGe{fdW{xls*N zwc>$RG&_f^!rDdXCUH2kjFR?MmiR1?&8{z(p?7>N=u%w*ZKS64c#QP(?Hko{eYB;9 zbqC#T(bSAdd>7$2_H^{_l@s^^C(N+d5fEdzJaR`CwdewTlQtLF59ou*%rfX3jbph$9^2urVic1(0-Q0`J-L=WG1iPUt}>w$6)W zG6q_+=lh!G{E81Sh3vc?eARWqtx&h;nVS^L#}CtZ^&S$RQt1_e`((=L%o#>qD^@ns z`F3V+!;dOhYBm`mRs1<W3@cqzZhbU(ez3PV%bLwzZos>+599s(<40siI7#raVVQ!0 z_+JC(`rG1PdA(q|L0n1%QmF|*DwsyjDQ#c`dZX(tj0@(y@mS=om!kU?q;DhEl} zm!KYmicW(F-!TeEKrO;gR!IFj?GjlSng_@W@7zh73QF_6gR%8*7}|qn;2xvm3d%?9 z@QXIq?nWckx!Cks{>Y5x2|WmvC)@1OUP`dwvE@@%#xJ~z#{`|GH_P%Le5X5?;y!O# zPryE`Eocp*lQP3r+p}1@^JM6v>Cn6G_0|a~7t?=o5y~|qoGmvTbS^lU%+5nLE%$|Y zna~02b_K)T!BvlzI+2Z(BJF!>OhT4-$r{-Nvcl1H%X5XufDTykBg;-Fyj{H(SBIv_ z%GS;2YNx?3pZROaI}7acALVZ^`$_Yn4&g4m3ia*lbV1lXjRy|~(c zsbDvk4fV#~08r&wfz_PSbRRq_$uKNEt|%^_4VAgzabqd6Z?nlG z{*C$g7VdYi!&n%4Cw28Fg712jfrL}`=Ey9UJTY(TCz-y2{XB<9gP5Gk7ZQ0Ko%ctXr>BKn_1t<&H z%Sx=J^KtKdQ2zzo)7U?GEVWK`uD+y&giU^5+_z1B*=YY8#0Szxj*Yi_@2%aGEvRnM z-WQ}<2^csbp_e9gFG4PQh}{m`TLOU|eWtCZLnO@yu)VPzo8RM>ZM%C?dqcHHgbm#D zD%AKmh(?6GL=ZIQVkmb!QoCMI?On}A9|;@GjG79>g>R@lNrd`?!GaZ2c5;xm2% zxt%1!Q#M55bn*w2v+SOHy+ply+rGGNUB^cxY~&6WSk)7<5*7OXWM`5xmHCZB(gM33 z&GnUA5*~Y)C6iGiZ!QjyKLMhydud55rxpH@oCqRDwh0|s8J`&hwrr=9%R5bO>fUw0 z&BBi&h516ylwHjAtN-?5AZ@zzHD#*#%)KDoPQ+deU@_r3r>HSTSa#22A|Z``ka-J? zZ=c%QF^mi;D*{UGo_&ZIo59Vd z&SQ5JqBCOB?rW*Qf5~eM4$c;H%s0G-xh~@J>i}^p#S3i4bHF?D)W;z$f*G^Kc4c#F zpTn3|WzQn~PxRiKPbsS2HB1yXzo+Gsl%6Uw@f`XjdT80XWF6TTkk%`2Raq{=INqV= zH1Z-Az{S~zNRsxonUD7cSyV3FB^J+eK65&;Z8!RM=2c7H{~qo4(5Jc{Mzn_=OcAsp#Np@YC7-s<1{|2?DI)p zDG@;Gi}nv2S@u#2Xm0d30}`t;rc@@fJG>UFPj}uV5%MFi6b$k9F5FgM5(a|*i4 z75*n4zj_q}0EqwX>rIKXm;m_hEQTZxjr|_K@^N2+Nc4)CnImCj0f2pO0VAm$gm&wx z<4ylwDb(O>KK3L6SQ+}C`WY>2TlU=Dt5B5|7Zye*;elmipl?N=I|8x8*YQH|F*!d5 zd;5umegX+@NVt#tXfdbh$saTT78a$_;&;A}aLpL_0pc?dsLMp2m5Y&6r((Dso1RJE zpbnZpCX2cd1oX8KTPqa5dK(1(6+81f|M8)KMB{k>7*IX#nq* zBp5dT`6gA({0lS}fXJ~=`E{2_#m~u11{LHHve{pa^y43jXiv1xl1M!$HAZ3&vfWc< zZL)iNNA1m2fSt!o)|bW1_)6#$r>)nVAN-(ib(>iaj>Wi22j3&tHjfRj$i5i%0pIu0a7%Xuv)K$4hyHU{qw$4SuZ1$ zwR~P)ht&HT+B$`kCp~cM4bJz9(?tZsBK!?Fz?v1z0H0hk<^#**^V2hm=OyYkgdUtZ zt~QV|-aqLKuCg~nDXY@n*Xn$DP?@PGHF;c=km~Yfc&bP%w`P>R)1tg#dHz7<%qU3; zIJvsRfD8?2ygK-Cae7RetIPPvbHCB}LD>2?d9bZ(zF86b{OxwfL-{%An9Yx7D(Fpnq0!SF6?4ew%c7v2!2lDG=Z7#5>fvhbhJ>UOOj$HHO zpX@2oqnPC|aXB6iI`mKm4a6>1B=~X0oORXmA(HL34o5 z|LI00l75?XcOcU_vUYpv{=Nu{L7A2m@%&XTVq)a%*4TGK>?r`2PG*C%06yGM;{J)r zr35uF?C*jotO{-1-+{5e#Rud4%VUY$&!nd1GQ?xHZJ1K4_G2dEgv-i_|>fufnT-JJBZfqd?nJ@{h7#G48`+`Bg-5u%Mv3ziXS@wEsH7AT9XBLIE| zUUk|e?zwC)?R0FGg$9n6h35R~%h%1`fN^UtaCAn9s)zBsz4+MV;ROuCrs-UqL!|nb z$o{SV$&!1y1;CCL&+7-BA1p`*lI$;eJpIT*@7t#OuESPcDnhYh=Fu;>UAR<1jfdHG z$tHgZX(vgb#DPZJ^yFoqwMtZY?cjol;OTJlRes_fHDk@xBs$lougOxisM2g6k2>^rl0qw*C#Cr4b=zQ_`1zLK`EX@{2wJBK*}4xL4!*bBZ~bDD zUHrKDGRtpcJ&R7kXUNOXn6TKq)?+k#2Wa~9Tge~DBwX!4L2oJ;Z#u3VXT`8L*VFPR z2hrkN?0AV|x}$zAuVx#LRLQH}x@$ffv_&<{`5khxeh2&0d^Y_R;nu649pNddNhvVa z_ldBjY}@No5c_wbPB-BMH;bZA97;*}57`s?x3#GNWhV zRb_i(T=~A!?=oWG-LLqro0jugAPLR1IDIF)-w9Ad`JwFFe$axNdaAO?_o;>7;Vn7^POiABp-;}&;RpWGayzyj%c_D4nd}P;4Zt#d{FuP2-1`rMi z4cS%oP+u>A^7@x$c6g1JSlGV(xiQP-0Yt)^mi8AT-{^!_XGzoHOPaor&(VvHzIMIe z!sMi0CYYISNJ|zZt=(lq`d%k^YIa(1a#T=IamL=b9OY&=$e4=*{Gqz={aq5EG$5(| z#R$dhVmz4e;14o|O3n*D=v8>*_wxXgU(LJ6MDnj*y)tW~c+11ul(e(z&MUwGk`y;S z&j6M3{xC4QSfU0u=$fo~w))w^LbLAInn=7Cg;m*eZ1?Eq9&)-GhZb5|o@1FxMs;Ka z4Yso?2>CEY0b^>}U;Y9YX{mXZ9Pol%RxrKDo~e$PH}=c3y&?tAZvlB;Np%XdvYT*f zEV4GY94VY1wQp@wQ0h97`?IGL+gALn7iL{bHinH}qiQOG*2SxxM?rz%hthG=3Soy= z2*WkGG+)ySd4E86F2jkKH{>`NNC;Wy{4P=XudNp^4q2oq-@2@(0!-l~Ah1e01cRD? z8xdZ|%g)A>Yu0$|40Cz=Q=nS2kX0K^>-v7VTt!QhbRljKxxKW28jKf;#6wnxOo(P) z3_D!$(IjhgU4vYb>B)AgDl>hJNSAjXWAmhyRr~MmeXiytcx>M6Jm@KbN&RP}J_xI5F8!%wSJr({cy@{pnBO}=UaMgBC zQ4zkT8cUO2y+8KqNqYlq3wXAjl&(3PAJ?z#6zH@xcGdo*nRhXgNY0PTx-%a#9(rOe(}iu?ryxl7m~ao zZIX?jbc=yk?OQ9F(mg^&?nHFty-1bi{Uxx}_@I7~4PjJEeEHl)^vMjzh18$zH)N;1 zU4OpG5YxUFKT4yARscu}=K+y1jTdyGPW<$hnDi-@ys8MP2O-XYW(%x{DMeBzaG`Po zRZoT*`=6gYuU2C=!{NHg=pss9NXz;*X@Le)RnrZmkbAr#kg;+u)lixLS!zcYORsG< zkDHsFE>C(q5De8=*ncV@){9K_=7vvd>>^Fgj~U);a5M~FtMYoXnm1DNTVD@#1_Y|Q zcOaIRZDBQhWD}8p(|;2c)7**WR0Q^?f_G!_6FZ!H;=XBEmyY6|OK5}SejB_S&>fwJ z`wS>`P~xLHMmvud1f2YC_T#^VoJF|4J}{8nXW$VCAjG#l(%LbYSH}tT#iaxCwj4M& zmEd%j%_9$5`Ln3SYxFw>r=qhl+Ii~E?aPj?4!%!1O*^gdVt~f7_n@v@_3>b;eWU4a zEb;Jp$mz#vK)?yX7~nG%x&l}37(9RUSvcqMM}B_5N_I^nQgrp>d)hESj>SXnGe+;K zq-fI&S=h6HpVv9X=ay)^)^M`CPX1lLmh(tk{HQgjErDm)0e>8qMJPk5TCtpd=yLfE2?-=zkX{%4oiH2tnU#RI9wAf5&^@~f3O~d zYWqhsf&vjw%K{MxVfh0K5#S7VOoBI?Fuv#^vCgPmf z{;xu*eoDpd6FIYcYY`ARocFI11C^6Mq!Q1X;%k8dAX^WTm%YYjz0zj&N$eju?u2-? z*9q106bqs8bLkukepB7BI(3yfs^Y1uHnyI6T{@`rS6QpVr!*5Ts_CHtqZX`?MB3BH ztQRMABhHqzfdPfz*VmDq-fOvbf4!s2+g%514p7s7hue}`_CNoof)7k4h%NILhJ)RR zK%Ie`heHYY8Q2XjOsH(;oZlJwfZQcyuh ztrr3{BfU?^+fNQSv=1oYnk$HFog?3VxJlfxZPMgdb@;KrAofWB?#cdfpLHqRpkvvrE)Lqv}YfYH~q-uSwr*T#7lb;u4WcF<>P)AejiE27E z!R2(-;&%bAPz!%uD~mdPi7=SFVcl*RGS*{rWZyC5eTOExkzOC*hLjic8!g^{eyKTS z)exG*OR4mtrDmw!IPrx`i0Z@6Y#3i_SO`jG)J+|e&KdEoh0F6zRC&){xe9oQ1(dP6 zpW%-ADspRHYIN*$vK6c;+U0~4DYw2-bqQV6M*U1iOo8wFk{+@9g_g$`$}AW5?KkD@ z(qSi><{tsx>_B!{_x;7Bf==ZQ!!=;G?AE zlzrR&!bC?LVzV;Z8DgVY3O~H}afh4nDdPw?;pc-cg#lylp6<-zpHK!e!4^iOvz=yz zI0*uyV%_zb`CEgD;N|yrauIPcdd9Y9--dd=)>yln@QCA9` zXh}_OLCk6T)Zn)L3e} zr>Ka_1hdVwKwdo&_Qz1^)wsR1cJhk~Cc0%>qzaP2RK;;}{^lFP#Yv4oFD6M9_j&vc z^YD6I(GXmt-S-eT*>+xX{b@}spWkumbiq{>?v7M@@7(N_=Dy;R%y*^NYxM4kHp4VW zwJ{7ZTgk4RVN-s4Fc==o>JbS;9@3o?(e^y^n;B5svxe7ON=6lCUPRst`Z0SPU zsF=RTb!neo+P3Amlsrj@*=Iaw%J>u93;XaZnOA#$`^3tLZKwWq%ukCcS?)+E;p=n8 zp|rJZvK`xhMunoz19FgqvIBV|nyD%WW3bPPdvn-2)N?4Oa~^&qCIs+6Zsd*_&%jnF?F-c!8cpgr7kv(Fml=9vpT`WM4hO5L=dyG1I3iSL z%(uU;-bo(YHFPKBb-y&5SW|48wCk{uCW~@@HICPU_^@%mo%Gr2oK~HhHY?>(vb^~# z`OVNUJ(EL&2pThg)C|0qh-Bd8FYdG(vb}SYv%Pj)BiKuRsN$CplgUpLHj^-~jzu50(-k8OU(Aq97=^r+4E71(lBB-f2 zpFR&L$xlnjUnrTlhXS&_r$k!NW0Dp%*oQ7<`!i9`_yR`aL(Ie`7Xtc7{lBU=9 z?-ZjcSDkiKtfxC@$u_CloXlB%-Nu693Le@RtDBT(G6o zZ8@poRQx-(vEng-tv|fP7e*1C*@ncR+Ubv z$#xBk46A0U6~*2CZscQfHyQh|SBv}LaiIUwE(+w?cXSAvmrI-+0Pilb`uQe${mrlF z_1zj3rS2D4-nR(;*Zj7gWY-Ald-x!hS?+LZ2s)vW#v5B9gYAza4ye(K*pihKe5u|5 zfo_aFS2!FyQR6ton*h9-2u+G!k`Ice$Pl{!H}bt-fT`)}=aP*zmgsnsn8A45-_;Av z$*~?ZxN>&iRmXOJ)AnL|m8C|_nTy+hZv}AqvF5`(%YIqF|2VPZ|H3@&4q^_Zum69s z(EpoPgzd4-D01mAVa6{26?3>MJ#u|w=4vTz@yrtV0TLDz7UmNa78LxNq}lp!E^u&q0=4q`&o5|d+4KP};3L%lwXl%3aB}u~2DP?v1>HIPbmjIl zSE!Yx=M`-yD_0M*XO>rl1%-r8RyCIZ7YZF-_{7r1;u+N073$;&`rj^a(Nb2t0={$S z%7bT4R#1COI+`QFz{RYji=ADh??bgLT@;<%9G^fPtreX-LBgU^o)Tibg1mxoSj4k` vIaAHj-O?WPK%4LO6DM;^J`sMwD@qTv?~y(Xr_!qeXM(^=8h7D}rZ4^%6GL%C literal 0 HcmV?d00001 diff --git a/families/images/Surface_Proton_Electron_Reduction_Beta_vdW.png b/families/images/Surface_Proton_Electron_Reduction_Beta_vdW.png new file mode 100644 index 0000000000000000000000000000000000000000..65d3895c99e4ef8ff65e5f9aca3edf47d5b361a0 GIT binary patch literal 16656 zcmch;2{@GP|2I6AP!UpyY@!2rs~T;AXV$@n%D063@?ubKj`(YCalSd z<_?ZK`HmhMjjq>HTsD43ci7g`Ji%eBe5#!^CuOmwZ}C z@ZiqM^J&Pz-T#$>YHUt!E&%j&ZvtpHODk9KD(*T-!+q>`H|XJCU^lB=7R+P&D6pHS zK--9(IX*(vOF_$C^X!Lc+mDAV_m=T&FHSK~yT11%NE9bVfh>~KN{-}ac|EgvVSG{- zUL`4eKc-SyVS5sH+mZ}Qv!2Uc0pMniK~{TLbxEG0)DM|>$)66u!WX#?opH)?p$YGa zut^!w^mIKMAJxp6m2)YPRgvb6HMOyt^T^APhlBOsqO9wKneG#wrz#sw_lS=j(l&ai zl<_n~q3)Xu#AUo+Da%rjTA{Y#?ZcbjKbgJpwELNGLA;6r1^#pa01&8m&FTaE8<~dc zZ7#3{^WSYeKnjzihffxZI{Pd70e~t!G^sC&bh4oHwvgUaPgDi7aw z8Jw(7N;0Pvb~O}I#_Ci^AnLXuq5nm=F2go7*2 zEst114IA<2>21SlsBa*%zd8lr&DG1Uw!_U~F{~0QWo75z1Nc#)dbXaiu{VQwQeN59 zZyMTudZY5m*c2=tqdYzbD#pQ^`zg(!kr$g zR*?-RxT2A4(q@h{7maoDp`O&D-LyaaoBhjeK34LCim!yEGbHddEd)AnNq^ zFAH_=Ar>1zq$>OcV7^#vxZmB-4k@#H!FNbnn`dM6IFrQUVk2WCH`kfN)*E!52Mx|= z=qSrA)ZSs$PLEUK^EI&?sLH{a2jUi<+nj2;9Je!hk~&Wzwcqjz0l2)@b~>RPJ8>JG znXaL%J#dJ;Hl+wb>V1I4?i#%$-CTMpG5_+`{Oem?2HwW-$nr-Y_NM zbAt9QFaAJMnA3|JO>FYkhR1&9+VvM?J18kn&7bOcV%5`k(@55QY_uOh;}enE1sL(K zBU)S4quX|S*?J)m2-?I7>bie^LPKqqx`{wi0C`_ zQMIw8phXX7ZMs?-HC@zhc>zq+TJqmZD3*0U(hx$cLT{UXAa{k`X}jJz66QJB&wdV@ z9SdnsDsG+%Ur2`+Vxv=sF(X396%@`GO(*2G%SJ{rVHKF?T(r3+EU(-ht+pnHFY|6J z2{q+7U{95ZjTJy+x)P|0k4@~Q-YWoUP2^qGU{VHZKfbHaT29&QP0tYQ@M`>)1wOR7 zmsh@jGlvaO!;jN{sf|74p2c5Obeffie#)ZZOFaMe}=}sP%WFuq$x)&PA zZv|d1p)&i5l~YfroPKsBfe0aEG}x2;%Oj$Rk016}8e#G! z!32v{Aw^2~m?vXNemDgM^II)fbKee2$VxNcFuj9!?-yvSv!{3J} zCmhT${OQxDgZfro&x%Bj>z~pnlHE|hpv5NG6_o|#<*U<`)i zrmkJ})DB_eNp&W%a-FIZ-w#rdd&u}`0q6Fla;L$C+q3|6Zgf>I8*=C!e z=Z&~1G%Tjat}A`?7jA$|+C^F7woRnC@5pM6o$!9us~g+PZ5|^sYMQvHf)mr&+DQ)? zpRCy2`Q5CP&-ie$rA=+wBn2y>6sV{^OYjZ4&T62HT$^jm;#EeCRNlm2Z67%ymuE!x z%tQNG$O>sRgq21)!{PSZT}ZVxo+Smsv}fQ%o&VL7IQ}u;{qwiu=K}I)tKJfvX+ng*zin}W-uX7wx4K8crzHT7-m7toeAB4O-zm@x{vg1) zTbn5Wjx*W}v)})@BZ|%MWfja?JVa@$W^ZF;H&@TWTw(DpHfOm0)yDO1k?R@U<`>vL zhf2`ji@WpgF;F2C0C~Zt&d*i z+40E$!xSG+1up=xh!afAPeUB$yC<5Q`Ez`88+X3)b6@svTH-5&0RyF0u6>BlNwFN; zTTl~MJgc9mWW0W+VuvoQ*3*jXVAt~IP>_~y53>buLW=@!5`tP;YBU_ri|md=O*RA2 z#pYbfq#(lY*yiblOS@H1%D9uANeD}(l7X3Vw%Wsx}*R5*hD@n!AwA(qoC>5#G>V% z68%N0RR^nFkVC&qN#HS;r1r7S+IM|@dZwk0>?Iv%ce+*X{=EkPe6H*`uHT_^2GMf) z(*_+ zSs23(%KVR(^P#r+8fwv+(+4a3TZab}XMP3nbB>3m@bCoNxAHsy%L($7O&y2t^G%s` zeOr3rsse!FF+~SN2Vf8*KNbP#^$6&HW9(p`_Pw7X3fd??>icOE8iNlkW9JS!rDd$;~(WHm3Q+Rwg2;9is55-S{h05u7IlsbIARVJ7Fco^k>pu z3DZM0nwsO_e8RDa-+qTXtI#{%Tcm~F{9B}-a~BWlg9vQ@i(j%ADMK-qFCmZAJi5V4 z>&E-twZ4S?PlrI<=prG(-?g>=wEchDm65pdK#p<{|J@58#y_3-Z+xc^Yr8zkiakfr zGD!eOK^%e?uxmU19yIyn>Yv&ncwu__gVEfGW9wwGd>wRWSL;ic;qMWy2mvz*y9VIN zzn}e6S%hIs65jG$!?FybpK1fun9I zerHVO96z;<^usbp5J)PAYToVz828)4RS~)7;Pv^$mB;M9H`Y({Cr&SvFL$2>uNT~l zSt5ZeOr}@pV3*jge0Itk*|_Hb$;fXtOXHVVM?>^2gbRc- z*Nd97O_4{HDjX=Do9>xpskztVl)vVO^`(zz zExpOv-O*sp59VK&gx|2t{{lnI3keoRY2m}XpLJp!KOA(CDJ=vfbq2Xjm@ynt@$@!K z+E95_reyp-sozQ(9NNh4U&_ttnfvlVjM2asDJ#njQfetRna_VRNWT}oJ6!Wg3CnG z%G%a3MIGdJ>E~ZN5B%fDC#sZ@V&)%6GYBQLbI#{7Il8u@hfj z0lp+Eg3@b{4WKM*1lvX5RB32(UcZa+XpQw?)N}*fFc;`EiUTi56_g&>mjZ?)o`-%e zF!dVC2L|bB;O;BLDoA9}>yk#KUt6y9fK23rW8_6J{JG5+uUG`&yL~=&Qu?C(y`l#u zV&Z}Q#r5|n(0zaANW>V81;?t8)eU>X4(^w;C3S0H zy;3Fl`yc$U0s_Z(L9{2o!2S@tQyCX$I4*erKbE7KWZn(1G^etc(&SZA^*c!&R9=t{+JCeI z@Bw_AZQQ#eh1!YVQ$)r2JKH@5`piULCZ982n}I!=C4oh2_Ut3bbjHd+a+h~f zfVnN6MUs@Lat&C3WG=uMs4*HQXm8#!nu@W(H}ROKNG~&{atmC_!);Tx=2A>3O|a43 zGT%7e2fc&YS|zh2`*_HtYF`3$`Y7CGBpV~~@`Zx*$lSm&;Dy_?LV}=xk0t%_Q@e4F zMro?JeA&&W#6`1M+-ZDch4uhLYWx<-4intu0Rm_Aoj@>QoKU0t`qLOM+0cVwlmZEwM63nHy8&}hwR z+8}*3(5iBi#?@ZJ4-q5gy=|EcV*>^l*1!NIH$TMZ7WbyKrSD69kJ0{lv*`xOk}dze zCnL_%TEM0ZUtXqTxL&c!lhaCI-s5Ij2TZtU`dXLM zcHz3S9|<=(hQ2%Z+%URh1FKzQ2ftE9t@Fd*53+a-%2IUJlXzts8lSGZ1o^bBT*&1E4^=F+>Q?0sCakYzIj8;wX z;sr4PH&801-HkA% z1!(-eKbhqOc^=NkQ{yYUZ@{x4b8q<~XUmGu`If$i*2_n3?Ai|dYom-n6H!^b@oq{; zkM5aQ5*bk6>5b-jcu!9q1(c9kIw>@)p@a?$jv*UpPR~}LN#%3GS)z1ON`OV>qlAS535zCRAZAzwMA`M&F#t5s682+0 z)`Dmayi5U%BwR28BC6fgaLlDnVGSx!y!f$XTw|Mp^dg|?c!YUKN2GkD-)m|*tGWlu z>~gZhr;=hKQ_cFw3$l7znp+9ck!A&Bb4Ii^rj^{Z3(R#cj9O-ak#f7ccre(BQA;zO zl*1$-s%FLGh*GkPW4kSn%f;py!6?B*tzjXzNW7(vNC$yU@p9I+-W{fbr5ET7Vg)o2eCySxOFkYF~UT$ z;;#U8PYnPfCvKfjy}cbKtSYx2ChR*#!IIQma8U}5^%&#GJZx128(rr7vumbCf0>*@&)wRJ-_|GX zrl1OtJP_n=JozEi6%cJ|XehGFJ8N;5d=wk-XpsUFKT`lQYS2+@DKGEYg|@z7C&!J& zqxQS)NYC|h_E_@UuUZTiud=7|V9^_-Sp;UtB|~=CkY<&WRYNV!+WnDKe|&OZ1|WdT z>g;gUDsgbP1=P*VG$sLv_N?k_qu4>Cm+)a7hx((Qzdg=#p}?iPnnl}aM)CT* z(MKdt@T9+9DYyBE+CJ29F|=BEm)yH-P{_%=92ZhrX=+ILl(Y6kT{g@1v|gGEj_CDa z&F&Uf@N^DknuX97Jx;e#E zbCKV-14SI(30|QXM?;G9r{~{Wv5f6CeUgQhjV5`I=c#5w4l|gZv^c)ty!W;D!(uGL zRS>Bpe`TE)y}_rdv_kTKj$i>PW$OfQ?`F>lojLG8hX@Xsj6hUlC`aA7@SDs%%12^@ zMB1(qaQ@_D>_mmi#TCLv`m1W!jU3tu@l1`t$)QsW5h|}T+oj|XA8f*DRvlEU@t-O* z{YnRqXi8L{RkHlB)DtdJNis-{Z{B`6fW8DHV4cxZ8U^n$@_sx>ao&-Dm@YoJ-(CEd zBx1%!wm*-=xb<23r?t+~tYv%oQp&%GLHm%9;9V@FDGK^Hb%f?)=@dTVIpXK&zrAv6 zsCdX5J^}xLrM2(rm?m?cqb0gAMUg8~4_=xAAm)97$OPuJc&5!Lw0i4f);GlUF+XaB zS93p)tByQPLGUXFP4j&X`b<|CK3)w zO|#v0;D+8=?Z9eQr&_O0q*~f@PlzJt1SQV`Xz&R5@#FAO5wS;~odH}%Y6pMn>IO`S zoMmAkSg*oFc-)oVB;zu$p@=5*?vEdXyWD-H!Y(f+GPa%LuYZ+TCr_7Ir{CdY25B)0}`m=vMZ^jh8BK?^$*(|}&aKZ4) z4q*Ju#<$BQdWcOWcWu6ncSFyVO`(vkgRBWIUc=r*smM=TJs6tDwoZEfig@&3; zsx))7F9UN!S1iTD8uShxAejda|1w=PSu`;Y58_9S7~LI|HR(QEQ(DT1`*ob>Gif7c zDQJr4=(&^n%qPFJKIRja6Lle6d1?aW%e1Be+yAcSha7UB6`34^BJO|k4#YFCUw>)M zv>C3mX-9_T>4pO~b4dO{SkLgUkN5tv^QU0DVAbwd>p7zvh-9gi|KiglO9{6A6%_D4 z6Hzd@I52r3^g@kWRz_p!TYquae0HmWlDe+D3;JWE<3jT!QH-mY|H``CJ@5E>@ zZMWZLhdYoJHWU}*o@(GRue3C8jh+K{zvxF@)p>hyw5`P5IbJ#+3Uh6W|N&>m%B z2XwI{l!cG)rRe%!{jpsi;pbX1Vn*Rt7w;0M zl(U-(+bEvL2hw+hl2LpY-Hj`u^n0yOpM8f#UHJ(Qn(}jYf3#s28`$KKR*tx)DYm7> zSbf6a(l6rV*83gb6gP!s;&7V~d{*%fVLtq$}K1&^w_#*zH zAmY|YDW+pQl#ciOK9O=56TfPW%5U`;cYNemBH&0m(JIH;eVz5m&W1D7Uirisg-Gp29M8|>G|kUT$AxPDl}3|Q7;_}s=^4({6jWS_Wk+2 zH4Nla3}AEg&RryS>t6ch#SRxxmV5~5zq5<&vj&4*o=coub*W>c-SrE<2IP)>T61zN z6anL~BX&vmvy%An`<%xoI|8Bcl|Uv(zxz-F;DbvIs9r*AKS9b--Qj|!;JBh}PaXA- zkxMUrK8D{B(a6%2c(2~aI)-qwL7ZfHY8DTnDrcUzTiCTpvyXGBuH1QN&%Jk9vqyKW7>zbu zoLf@T0Mgd9t0Kq=7>tM*ScZ@8IEj6}^W`!70&aK_>$AJ61|7no`BADoPX^l^3wMfuI?D4h5h zxBwTskOmG$E%xR!tZesuLwkH*4X&)VLNqUP*^9HmL3>!9y(Iphm;Bux7wGo%1@CdO zo4V?wdOqxo zdJs}=^;9Mt0A@TN6M+ZDK@1~}x(1^CMPl<<U=yi(KMYUYOX)E)L-y%Ve*@=5c@6 ztwP4ogzVCUVa3_e(Q|(HfE*f>I-d;;D`lb%MHE( ztD^T~Rh=B5kYDeK>!!k5n)R8kcAE}hu)L})QUyI%ViWuTySt#~e~4DDsgA94^gvAt z%w?VeRSHvM9}2CigEj)E%wa79S`?>}9WGKog9sj8EADi{3dTq;oxk}s(8}A*!w7|JNSVcxUN*w`(V0LoM@OxTt*5b{%UpE`0Yyg*7*l zwwMTcw=Fq-S-eS=^FoTob!!TKRU1tOODC)wxy^fafdc(tmZ%U~;lR`SVpVMdJf2`@5( z92YE|upwf8x&my@Qqs)i#Se>XDD%1Y(wQZtx*Tv|yzCtXbZ3WBm{4WKnNALSljC#x zKYs2_ku59IPwf?UtFFQ@rci;J>q$*l2X)jv>(Wo|G!3J~p;(pSOQkY6Sxaquo>!Cz z!(-Ifmp|IQGz)O3DH$W9;vZ#n7;>;i6f{9KWS| z<%Cb|8Z2i#&#&~aq-B8r0}9q*a?BPNgPHxB4@{kh?WwYSWA9hPbOtUjqGKZW?2(bp zxjC_4Xqc2VR_He}D5itPw+9r?iElv#`YV-n@>$6oAWIcZ`S=6@*zYd*Xs6dYT9r)+ z20F>?l9>3bk4^1~2WSTGjS&)!W*-U6I|tk#)l0!v@C|FIj0MGRWVLTtWF)iDhaL%3 zDUxu5V`!_ZF@^Z}&_V|9M>EYI?;BNIG5V|Xru_0N`wy*IPG^`D&5lXx@85hmVy=7_ zus1zsjQoDZHW@WjEzt+zwz`c&@LARr)kpj8^NAl#6WzXy8&?(jVVgVzngUN#(&Y}O z*e+H&5J$J*5~RAU7_$_XUu!vhjbcSz1bZIlg@W8psf)b3L){?Eibb z;_BWyldh|DDe|m4_pyWQHi$ZFpFR+5EqH%5zaQ_vIg=MB&oV!o-?lSQ?ZB8p z#@>3s?VqH3WA>>%ysX_Q$PKWTfpe9ZLGCRGo}5@Y#qn0oc>1>fCgXTe(nNV`2L&(* zU+hbmgp+wE@|`!$cR{wcIr=Maan+fM+Cj)u16dy0C=mP`&QZhMMW0)g;791s+* z^vnwfLe!V!)xcA|h)`^{`IGqpk*1ioy$)CMrX6Y=1U&`GI?WDmT<~N+HQZITt1{Om zpv8_lvyV5`VyB>6SlRQcyF`>YfIdD3a_@R}qH6KRV+y!Uu``ku`;#-0<2#Fr!GYNP z*dR2>YCA2sPD0tn3hM<1;~<>uzRT})F~T>YHV9TXc6Q(GcraL06sS_G1e1qr5 z75E;g%6+nr-biz}y##W+x^$FN4#@3}*JDUeG;fi|O~Gk10&PX{j=A@{s+?Z9IEjQC zpW8J5ytu+wsi)Dh(7KN^F*3@NVO^4ae{s8TwuA!1UpYUFo)O(5uBo_!lG927aqEUG zdT_G)?_qU?)nkv!D9}qi_%u%sm4701-;3^rS!}0_Z+Ku z8HRGcv~tpp5@lf}rUo;nHc&~3i^swa=mdb43(h4qnJC97jUR_Zl|I!D2jI7EKuKI7 zU;cGO4?t{C1BmTB!0bq~M&vtlpo_<}jSkble+O_zY)*Uz0*z3EyUUzsj?jaWBeZSS z5}o7&n_`4Bz7)cCbnA<* zS1<(G`s@!%Z|z@Gey5Rfl%BUKOh;i0x->tCuZ<80*shI;V~l?~9S%T2Ww9DHN=PE^ zKZGuW*d7$wVOz?9QD|Gh3Z(_5bg%hKHLG=?4t?oRt@O@})LjpNtsJ#-m*b`fS@FxK zQQ)`Qe8A!=m9}+g?qG{$k3}20*Xf0+{o zb{kiD_1Ce`V84+$0# zU6V;p_ct#H7}GNz^N@-nY{wyih>#XMpf0lT%pEdH7r|fx?^X%*MF0)`NZBp5-}fuO zpjHRBHPip5O;8h!AP~R>pkzjXOR79Xk?(-TmVAv8NPUxI`WFR!O*WS)&`WwPal!l{ zG&aPSzH7ebKloy)`5hxyAU%~gzjsjpaB?WG4B3hOB4D8UshVoGws-^pTtwhhqmb&- zb*~_`Ym`DibKIUnQJBX@y~r{po!REo)cpduN0b);uaNyNB1pXh{U`q+y+PgT;Cb>% zA;E*Y|19yF4)Qt>vNtY$;%%V4R<2Sg?k6Q6x zJ3-q>RVk(vwiFM*+@_X8n9I%lxWILb$|HGj?11VD`u|Q8k*eYPNMU6-LrUy7~^*5mbHL8A?-^?Hx!- zKAT^sAh3}VFMIsmuZ_1_c!zm-pb zm?jl)PAv7C`;Q;}NB{~=Yst|7jsRTVgH{751EKhT;TO5M4rct1B%Dm7`(5a7>ECNU z;8EH_PlgQrktEgQynFzFZvFG@e`KHi!)oE8%vTfjdjq+6(_<7k0Q|T_k2ZjTM(Ly! z>VPezm)HAOURN0%Rj~1_B*==8#B_L#hZ~ zE?(tX0-%5gj@6_Dj2~`RI*@}p;2V-?WsbU%*{Uo4F6lOVTs*#OuRC>P_f8975;m~% z=GTorO+P@~=)$dQqi8|n)30v*O|_4{I(aW$qCHP3Px#l)l*SKyQX=WmukOn(H%;Ca zYc~~NbJ!YvnL6afn?qi;jO|lET(j0Ey08+8cuCG6pNJ$N&*tDbpBIGqIN)KXsv_Zo z&qy>|{nQ~YXBoKPrPHWFcI*$`UdlbBjS@eYov-=gNT<;O&Y^y9OB++Jm%P=oX9yFM zNn(s#8K|Ac9p1plO>{=~0GZSbRdD{t+yH%zfraU@Ts(7}0H*@_o07aL%(tL}KUG(Z zSrHCcDfxt;RqM)`2tvK-27FjtE_miu6E^?KE(=vm1#izlt9Kl4Wj6*Z9EVvgK&Fl{ z+b@r?#+_N&sbz11!z8|B?01~iMx6tV|0-s4$5oNBU#kcU836zLg1@W2L5WSu_wM-g z@UNANJYOHGixZljE|h6M*?nTSF+vpwwTUR?{0{-`u@9KyVi}S0jcD>M3BES3G{t?D zFFQU9A~IpV5+E|y!j5={G}?V^V)j(DaLz}$yE+{m(i>)y-8LI3)Rj~d?9x7+^C8Mm z(-x_S_EurG1#&tSB4V#Emf!mNJjf2DH1q85m1BaUe5Phxg4V*PbZ^-A0u=Zs6dG}a z4J=;30QJt{Mim~1bV|m3jZNL3Ai{gnf)O$w3%cJv-0(lVEu4{hOvy(9{UVU8QBi;! zU>_5`&2^NQG)r9~D|?=4(nj=;g$#=>5k8O8NH%dR)6=_qd%5SVN z;W`4trM1A9L93PwPeXXHPPwy6=-Wu!@yPD89q6BOk9XFd+aLw58Fgo1p=agyfv>Qx zl&%-y_YbA_oMOo9Srdu#TMgC7;)kki9hgYu53yo#7+1c0=hu%P3#iGuV!l-d5E-h% zrhH(vmrP-`OXX+f3$cE8%Y!hOt*%9OfF)MF`=A|-@yWH95)q`UeUz-O25Fa;s-w(3fCCEhCH8m|M z7}k@+_mAecS9-sT2kAdP*?THHb+&2U>unkiMcp8m1ujv0B<(ToqK_&RFxz`MGcj39 z7?RK5!%w?$)ZJft!`SpDHWiNTcp1#|=eBdWH-b?e4?$C%-?5tJF(z`Yra6 zL6R28nf5%rQs#XXq~|TvrefUU*h`g`VBz^!wWB%%Sox-4o^$=NqT3#0a#C z3g57J=C%VXdqRBpuEFV@CI1Eo;mXWFVHGm6rU?FKu^TWHux2J*%K-_Sz9EwTwUY0c zLCX3ry_bkAf0ROb*BH@JH(PWeHGidwKsGBTSd1;TdYBDh+bwsd*LFmWGZ=l6YK7kI z*23$RRpln-?j~B0;tMuvm5eI(616Y{NUPb#?!1%E{4Xtmj}fd;#tv@kMotbxl=j%j z*S&Z1zbN(-UnecO*K&55Yv0xp%{S+x&$4Zg+cv~5@x@K~#koV8vWfnRr<;m-yIzfv zX|}bP=600mqz^2_^RAIy=iA5lNT~v<0ONOzgVXOWdW)sCwG`5s@VLXr!WWF~FO6f}Kh_a%DMg6T;cDCba8Y?2 z|CVc?H0EOAUi~#zQNIZIG$X?ue&!qHRr%huyXZgN2${Hd!h`hlJyX+c@=B;p$qKD9 zgV#F;C((HR$}jN)9 za2#qMk+!u45CXWt(^*Yc3k%BTXzVs|T1GW5z4B9GI8$SBjMn0Wf zG+ltu!7+!1TyY*USLH8m^Jr8Ut~gt4ME3G_k(Tvr(svRVIZr&dg>k$yp(??u+gdARj1Ci9% zRVCRMMoa~+@W?ErhU2>gepY-JrtX`4ZP|w5tCKaDl2}J`%-b&H_}W*umdzWB;;O!% z42=eM5XWQBIgGz07QZPywxMiJq>p(hAbCD|v;Uzj$l@qXLU6|)r4XX(ZlNQ`W?6KE zrnaqB=$&wI^4|(E_#Kf|L7?l4HD(?iZrF*OCJ~7nd43Z%le-9@Sk;>~BXffQ}=Itb0$XV~; zAig@CJtsll4a8`%oW>nyR#yxE(;F)>ma*CVfc5RYgbt(4$d2fhR6S8-)h5R#QKiYB zR)fRpU;X$3%L}kyFb6oEE4XF%(*rLMZf3Rdi;cbnkp%+D#bTQP%lEC_xd>Fma!LJD zk&b0pp*3Y)u{AAUa!U$ccgv=f(>kP_6oZJ2b2U|*Se*NP`3*Ge*phb@vi^? literal 0 HcmV?d00001