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| Errors in various methods, relative to CCSD(T)/CBS (all numbers in Kcal∙mol-1) | ||||||||||||||
| System | CCSD(T)/CBS value | PM7 | PM6 | PM6-D | PM6-DH2 | PM6-DH+ | PM6-D3 | PM6-D3H4 | ||||||
| Octadecane dimer | -11.06 | -3.91 | 9.88 | 1.09 | 1.10 | 1.10 | -1.01 | 1.40 | ||||||
| Circumcoronene GC base pair | -31.25 | -4.62 | 26.77 | 0.65 | 1.00 | 1.22 | 5.04 | 5.62 | ||||||
| Guanine trimer | -2.40 | -4.49 | 6.61 | -1.31 | -4.43 | -5.58 | -0.77 | -0.84 | ||||||
| Circumcoronene adenine | -18.19 | -2.56 | 14.82 | -0.55 | 0.15 | 0.15 | 2.13 | 2.82 | ||||||
| Coronene dimer | -24.36 | -3.86 | 23.71 | 1.96 | 2.37 | 2.37 | 7.00 | 7.42 | ||||||
| GC GC base pair stack | -14.37 | -11.66 | 7.83 | -7.03 | -7.84 | -8.57 | -5.99 | -5.04 | ||||||
| Phenylalanine residues trimer | -25.76 | -1.57 | -6.48 | 3.18 | 1.62 | 1.54 | -0.86 | 0.66 | ||||||
| RMSD: | 5.56 | 15.78 | 3.09 | 3.62 | 4.06 | 4.09 | 4.19 | |||||||
| MAD or AUE: | 4.67 | 13.73 | 2.25 | 2.64 | 2.93 | 3.26 | 3.40 | |||||||
| MAX: | 11.66 | 26.77 | 7.03 | 7.84 | 8.57 | 7.00 | 7.42 | |||||||
PM6-DH+: Korth M., Pitonák M., Řezáč, J., Hobza P., "A Transferable H-bonding Correction For Semiempirical Quantum-Chemical Methods", J. Chem. Theory and Computation 6, 344-352 (2010).
PM6-DH2: Řezáč, J., Fanfrlik J., Salahub D., Hobza P., "Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes", J. Chem. Theory and Comp. 5, 1749-1760 (2009).
PM6-D3H4: Řezáč, J. and Hobza, P., "Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods", Journal of Chemical Theory and Computation, 2012 8 (1), 141-151 DOI: 10.1021/ct200751e.
For a description of how errors were calculated, see Calculation of Error.