From 7139e8415c74be2853c08662ff5b0d8f1a83e384 Mon Sep 17 00:00:00 2001 From: chatelak Date: Wed, 3 Dec 2014 19:40:31 -0500 Subject: [PATCH] Add missing solute entry for O2. Replace the dummy value of solute N2 by one found in literature. Improve description of solute with dummy values. --- input/solvation/libraries/solute.py | 43 ++++++++++++++++++++++------- 1 file changed, 33 insertions(+), 10 deletions(-) diff --git a/input/solvation/libraries/solute.py b/input/solvation/libraries/solute.py index 976dbd467c..f0485b0919 100644 --- a/input/solvation/libraries/solute.py +++ b/input/solvation/libraries/solute.py @@ -2814,7 +2814,7 @@ shortDesc = u"""""", longDesc = u""" - +Dummy values set to solve issue #285 on RMGPY """, ) @@ -2833,7 +2833,7 @@ shortDesc = u"""""", longDesc = u""" - +Dummy values set to solve issue #285 on RMGPY """, ) @@ -2852,26 +2852,49 @@ shortDesc = u"""""", longDesc = u""" - +Dummy values set to solve issue #285 on RMGPY """, ) +#chatelak: New data found in litterature entry( index = 151, label = "N2", - molecule = "N#N", + molecule = 'N#N', solute = SoluteData( S = 0.0, - B = 0.0, - E = 0.0, - L = 0.0, - A = 0.0, - V = 0.0, + B = 0.00, + E = 0.00, + L = -0.978, + A = 0.00, + V = 0.2222 ), shortDesc = u"""""", longDesc = u""" - +Michael H. Abraham,a Andreas M. Zissimos, a and William E. Acree, Jr. +Phys. Chem. Chem. Phys., 2001,3, 3732-3736 +DOI: 10.1039/B104682A """, ) +entry( + index = 152, + label = "O2", + molecule = '[O][O]', + solute = SoluteData( + S = 0.0, + B = 0.00, + E = 0.00, + L = -0.723, + A = 0.00, + V = 0.1830 + ), + shortDesc = u"""""", + longDesc = +u""" +Michael H. Abraham,a Andreas M. Zissimos, a and William E. Acree, Jr. +Phys. Chem. Chem. Phys., 2001,3, 3732-3736 +DOI: 10.1039/B104682A +""", +)