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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.
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input/solvation/libraries/solute.py

Lines changed: 33 additions & 10 deletions
Original file line numberDiff line numberDiff line change
@@ -2814,7 +2814,7 @@
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shortDesc = u"""""",
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longDesc =
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u"""
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Dummy values set to solve issue #285 on RMGPY
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""",
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)
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@@ -2833,7 +2833,7 @@
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shortDesc = u"""""",
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longDesc =
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u"""
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Dummy values set to solve issue #285 on RMGPY
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""",
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)
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@@ -2852,26 +2852,49 @@
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shortDesc = u"""""",
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longDesc =
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u"""
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Dummy values set to solve issue #285 on RMGPY
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""",
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)
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#chatelak: New data found in litterature
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entry(
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index = 151,
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label = "N2",
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molecule = "N#N",
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molecule = 'N#N',
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solute = SoluteData(
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S = 0.0,
2865-
B = 0.0,
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E = 0.0,
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L = 0.0,
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A = 0.0,
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V = 0.0,
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B = 0.00,
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E = 0.00,
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L = -0.978,
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A = 0.00,
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V = 0.2222
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),
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shortDesc = u"""""",
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longDesc =
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u"""
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Michael H. Abraham,a Andreas M. Zissimos, a and William E. Acree, Jr.
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Phys. Chem. Chem. Phys., 2001,3, 3732-3736
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DOI: 10.1039/B104682A
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""",
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)
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entry(
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index = 152,
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label = "O2",
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molecule = '[O][O]',
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solute = SoluteData(
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S = 0.0,
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B = 0.00,
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E = 0.00,
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L = -0.723,
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A = 0.00,
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V = 0.1830
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),
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shortDesc = u"""""",
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longDesc =
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u"""
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Michael H. Abraham,a Andreas M. Zissimos, a and William E. Acree, Jr.
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Phys. Chem. Chem. Phys., 2001,3, 3732-3736
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DOI: 10.1039/B104682A
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""",
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)

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