Errors in Intermolecular Interaction Energies for S12L set (kcal/mol)

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Errors in various methods, relative to Ref. value  
(all numbers in Kcalmol-1)
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).