Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
RobertNachbar`ConsistentForceField`
CFFThermodynamicFunctions  |
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Details and Options
Examples
(3)
Basic Examples
(1)
Compute the thermodynamic functions for ethane:
In[1]:=
mol=
@Molecule["CC"]
 | CFFOptimizeGeometry |
Out[1]=
Molecule
 |  |
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In[2]:=
 | CFFThermodynamicFunctions |
Out[2]=
EnthalpyOfVibration,Enthalpy,EntropyOfVibration,EntropyOfTranslation,EntropyOfRotation,EntropyOfMixing,Entropy,GibbsFreeEnergy,Temperature
45.619/mol
kcal
th
47.8874/mol
kcal
th
1.91461/(Kmol)
cal
th
36.1262/(Kmol)
cal
th
16.3189/(Kmol)
cal
th
0/(Kmol)
cal
th
54.3596/(Kmol)
cal
th
31.6801/mol
kcal
th
298.15
K
Scope
(1)
Applications
(1)
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""