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Errors in various methods, relative to Ref. value (all numbers in Kcal∙mol-1) |
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| System | Ref. value | PM7 | PM6 | PM6-D3 | PM6-D3H4 | |||
| 2a TCNA tweezer | -29.9 | -12.73 | 17.04 | -3.91 | -3.18 | |||
| 2b DCB tweezer | -20.5 | -8.50 | 13.76 | -1.43 | -0.42 | |||
| 3a TNF pincer | -24.3 | -23.18 | 15.52 | -13.26 | -12.35 | |||
| 3b NDB pincer | -20.4 | -16.61 | 10.56 | -9.60 | -9.14 | |||
| 4a C60 catcher | -27.5 | -32.59 | 24.26 | -5.68 | -2.71 | |||
| 4b C70 catcher | -28.7 | -36.61 | 24.69 | -7.31 | -4.57 | |||
| 5a GLH mcyle | -34.8 | -11.04 | 13.07 | -8.72 | -6.60 | |||
| 5b BQ mcyle | -21.3 | -15.05 | 6.55 | -12.79 | -10.26 | |||
| 6a BuNH4 CB6 | -77.4 | -37.86 | 0.52 | -20.19 | -27.95 | |||
| 6b PrNH4 CB6 | -77.0 | -35.93 | 0.63 | -17.40 | -25.19 | |||
| 7a FECP CB7 | -131.5 | -14.93 | 17.63 | 17.63 | -14.93 | |||
| 7b ADOH CB7 | -22.6 | -11.40 | 16.25 | -7.27 | -10.58 | |||
| RMSD: | 23.94 | 15.33 | 11.85 | 13.46 | ||||
| MAD or AUE: | 21.37 | 13.37 | 10.43 | 10.66 | ||||
| MAX: | 37.86 | 24.69 | 20.19 | 27.95 | ||||
Notes: Reference intermolecular interaction energies are taken from Ref. S12L.
S12L: Risthaus T., Grimme S., "Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes", J. Chem. Theory Comput. 9, 1588:1591 (2013).
PM6: Stewart J. J. P., "Optimization of Parameters for Semiempirical Methods V: Modification of NDDO Approximations and Application to 70 Elements", J. Mol. Modeling 13, 1173:1213 (2007).
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.
PM7: Stewart J. J. P., "Optimization of Parameters for Semiempirical Methods VI: More Modifications to the NDDO Approximations and re-optimization of Parameters", J. Mol. Modeling 19, 1-32 (2013).
For a description of how errors were calculated, see Calculation of Error.