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Commit
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5881f78
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omol description
Browse files
app.py
CHANGED
@@ -686,7 +686,7 @@ def main():
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**Relevant applications:** Biology, organic chemistry, protein folding, small-molecule pharmaceuticals, organic liquid properties, homogeneous catalysis
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**Level of theory:** wB97M-V/def2-TZVPD as implemented in ORCA6, including
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**Additional inputs:** total charge and spin multiplicity. If you don't know what these are, you should be very careful if modeling charged or open-shell systems. This can be used to study radical chemistry or understand the impact of magnetic states on the structure of a molecule.
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**Relevant applications:** Biology, organic chemistry, protein folding, small-molecule pharmaceuticals, organic liquid properties, homogeneous catalysis
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**Level of theory:** wB97M-V/def2-TZVPD as implemented in ORCA6, including non-local dispersion. All solvation should be explicit.
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**Additional inputs:** total charge and spin multiplicity. If you don't know what these are, you should be very careful if modeling charged or open-shell systems. This can be used to study radical chemistry or understand the impact of magnetic states on the structure of a molecule.
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