High-Level Chemical Databases (CCSD(T) or higher)
GDB9-W1-F12 Database (3,366 CCSD(T)/CBS total atomization energies from W1-F12 theory)
GDB9-W1-F12 Paper:
[Download]
GDB9-W1-F12 Database:
[XYZ files]
[Reference TAEs]
W4-17 Database (200 FCI/CBS total atomization energies from W4 theory or higher)
W4-17 Paper:
[Download]
W4-17 Database:a
[All Gaussian input files]
[183 nonMR Gaussian input files]
[17 MR Gaussian input files]
[Reference TAEs without ZPVEs]
[Reference TAEs with ZPVEs]
aCCSD(T)/cc-pV(Q+d)Z optimized geometries (Cartesian coordinates, in Å)
PAH335 Database (335 CCSD(T)/CBS PAH isomerization energoes from G4(MP2) theory)
PAH335 Paper:
[Download]
PAH335 Database:
[XYZ files]
[Reference PAH Isomerization Energies]
C8H8 Database (44 CCSD(T)/CBS C8H8 isomerization energoes from W1-F12 theory)
C8H8 Paper:
[Download]
C8H8 Database:
[XYZ files]
[Reference C8H8 Isomerization Energies]
BH28 Database (28 CCSDT(Q)/CBS barrier heights from W3-F12 theory)
BH28 Paper:
[Download]
BH28 Database:
[XYZ files]
[Reference Barrier Heights]
WCPT27 Database (27 CCSD(T)/CBS barrier heights from W2.2 theory)
WCPT27 Paper:
[Download]
WCPT27 Database:
[XYZ files]
[Reference Barrier Heights]
DBOC200 Database (212 CCSD/CBS DBOCs)
DBOC200 Paper:
[Under review]
DBOC200 Database:
[XYZ files]
[Reference DBOCs]
DBOC12 Independent Test Set:
[XYZ files]
[Reference DBOCs]