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Update the solute library #61

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Merged
connie merged 1 commit into from
Dec 5, 2014
Merged

Update the solute library #61

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43 changes: 33 additions & 10 deletions input/solvation/libraries/solute.py
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Original file line number Diff line number Diff line change
Expand Up @@ -2814,7 +2814,7 @@
shortDesc = u"""""",
longDesc =
u"""

Dummy values set to solve issue #285 on RMGPY
""",
)

Expand All @@ -2833,7 +2833,7 @@
shortDesc = u"""""",
longDesc =
u"""

Dummy values set to solve issue #285 on RMGPY
""",
)

Expand All @@ -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
""",
)