ChemTheorist
  • Home
  • Publications
  • Covers
  • Bibliometrics
  • Awards
  • Editor
  • Contact
  • More
    • Aust Comp Chem Groups
    • Join mailing list
    • Post on mailing list
    • W4-17 Database
    • W1-F12 Theory
    • W2-F12 Theory
    • W3-F12 Theory
    • L-W1X with ORCA
    • multireference-diagnostics
    • Comp Chem Journals
    • Comp Chem Conf
    • ASCC16
    • SCB HPC
    • HPC
    • Essays
    • Links

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.
"It is better to have a good theory which disagrees with experiment than a bad one which fits it very well"
– Lev Landau

"It doesn't matter how beautiful your theory is, if it doesn't agree with  experiment, it's wrong"
– Richard Feynman