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.