Corrected small basis set Hartree-Fock method for large systems
Article first published online: 14 MAY 2013
Copyright © 2013 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 34, Issue 19, pages 1672–1685, 15 July 2013
How to Cite
How to cite this article: J. Comput. Chem. 2013, 34, 1672–1685. DOI: 10.1002/jcc.23317, ,
- Issue published online: 14 JUN 2013
- Article first published online: 14 MAY 2013
- Manuscript Accepted: 3 APR 2013
- Manuscript Revised: 28 MAR 2013
- Manuscript Received: 28 FEB 2013
- Fonds der Chemischen Industrie
Additional Supporting Information may be found in the online version of this article.
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 and ESRB to the energy as well as final total energies 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 , thermal corrections , free enthalpies of solvation and final enthalpies of association 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.
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