SEARCH

SEARCH BY CITATION

Additional Supporting Information may be found in the online version of this article.

FilenameFormatSizeDescription
jcc23317-sup-0001-suppinfo.pdf133K

Table 1: List of molecules in the fitting set including the RMSD relative to the B3LYPD3(BJ)/def2-TZVPP reference geometries for HFx and PM6 optimized structures.

Table 2: Contributions inline image and ESRB to the energy as well as final total energies inline image for HF-3c single-point calculation on the reference geometries of the S22 complexes. All values are given in a.u.

Table 3: Thermal corrections for 10 molecules from the fitting set, 4 complexes from the S22 and 6 complexes from the S66 test set. All values are given in kcal/mol.

Table 4: Gas phase interaction energies inline image, thermal corrections inline image, free enthalpies of solvation inline image and final enthalpies of association inline image for the S12L test set at the HF-3c level. All values are given in kcal/mol.

Table 5: Health criteria, MolProbity score and backbone RMSD for the HFx optimized protein structures.

Table 6: Health criteria, MolProbity score and backbone RMSD for the protein structures optimized with HFx including COSMO.

Table 7: Health criteria, MolProbity score and backbone RMSD for the PM6 optimized protein structures.

Table 8: Health criteria and MolProbity score for the experimentally obtained protein structures.

Please note: Wiley Blackwell is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.