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Geometries and reference data in the W4-17 database. CCSD(T)/cc-pV(Q+d)Z optimized geometries (Cartesian coordinates, in Å) and Gaussian input files for the species in the W4-17 database, and in the W4-17-nonMR and W4-17-MR subsets. The main text can be downloaded here.

  • Download reference TAEe values used for the evaluation of the CCSD(T) composite methods and the DHDFT methods (in kcal/mol)
  • Download reference TAE0 values used for the evaluation of the CCSD(T) composite methods and the DHDFT methods (in kcal/mol)a
  • Download Gaussian input files for the W4-17 database (200 molecules)
  • Download Gaussian input files for the W4-17-nonMR database (183 molecules)
  • Download Gaussian input files for the W4-17-MR database (17 molecules)
  • Download Gaussian input files for the W4-17-Atoms (11 atoms)

aNote that some of the ZPVE values used for converting the W4 TAEe to TAE0 values are obtained by scaling harmonic DSD-PBEP86-D3BJ/aug'-cc-pV(Q+d)Z frequencies rather than from high-level ab initio anharmonic force field calculations as prescribed in the W4 protocol.
"The era of computing chemists, when hundreds if not thousands of chemists will go to the computing machine instead of the laboratory"
–Robert S. Mulliken (Nobel Prize in Chemistry, 1966)