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Specify model chemistries, database reactions, and a quantum chemistry code.
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Database
A24
Database (Hobza) of interaction energies for bimolecular complexes.
ACENES
Database of Ed and Rob's favorite linear acene dimers.
ACONF
Database of
.
BAKERJCC93
Database of molecules that are challenging to optimize.
BAKERJCC96
Geometries from Baker and Chan J. Comput. Chem. 17 888 (1996),
BASIC
Database of simple molecules, mostly for testing.
BENCH12
Database of
.
CORE
Database of Pulay corannulene structures. Subsumed into CFLOW.
CYCONF
Database of
.
HBC6
Database (Sherrill) of interaction energies for dissociation curves of doubly hydrogen-bonded bimolecular complexes.
HSG
Database (Merz) of interaction energies for bimolecular complexes from protein-indinavir reaction site.
HTBH
Database (Truhlar) of hydrogen-transfer barrier height reactions.
JSCH
Database (Hobza) of interaction energies for nucelobase pairs.
NBC10
Database (Sherrill) of interaction energies for dissociation curves of dispersion-bound bimolecular complexes.
NBC10ext
Database (Sherrill) of interaction energies for dissociation curves of dispersion-bound bimolecular complexes.
NCB31
Database (Truhlar) of several classes of noncovalent interactions.
NHTBH
Database (Truhlar) of non-hydrogen-transfer barrier height reactions.
PCONF
Database of
.
RGC10
Database (Sherrill) of interaction energies for dissociation curves of rare-gas biatomic complexes.
S22
Database (Hobza) of interaction energies for bimolecular complexes.
S22by5
Database (Hobza) of interaction energies for dissociation curves of bimolecular complexes.
S22by7
Database (Hobza) of interaction energies for dissociation curves of bimolecular complexes.
S66
Database (Hobza) of interaction energies for bimolecular complexes.
SCONF
Database of
.
Quantum Chemistry Program
molpro
psi4