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Errors in various methods, relative to Reference (all numbers in Kcal∙mol-1) |
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System | CCSD(T)/CBS | PM7 | PM6 | PM6-D3H4 | PM6-D3H4X | ||||
01 Methane - F2 | -0.5 | 0.78 | 0.88 | 0.57 | 0.57 | ||||
02 Methane Cl2 | -1.1 | -0.63 | 0.10 | -0.30 | -0.30 | ||||
03 Methane Br2 | -1.3 | 0.84 | -0.50 | -0.84 | -0.84 | ||||
04 Methane I2 | -1.3 | 0.82 | -0.47 | -0.78 | -0.78 | ||||
05 Fluoromethane methane | -0.8 | 0.50 | 0.65 | -0.07 | -0.07 | ||||
06 Chloromethane methane | -1.0 | -0.30 | 0.63 | -0.26 | -0.26 | ||||
07 Trifluoromethane methane | -0.7 | 0.22 | 0.70 | -0.05 | -0.05 | ||||
08 Trichloromethane methane | -1.1 | -1.66 | 0.61 | -0.63 | -0.63 | ||||
09 Fluoromethane dimer | -1.6 | 1.17 | 1.57 | 1.11 | 1.11 | ||||
10 Chloromethane dimer | -1.3 | -0.82 | 0.36 | -0.12 | -0.12 | ||||
11 Trifluorobenzene benzene | -4.4 | -1.03 | 3.67 | 0.42 | 0.42 | ||||
12 Hexafluorobenzene benzene | -6.1 | -0.56 | 4.68 | 1.15 | 1.15 | ||||
13 Chloromethane formaldehyde | -1.17 | -0.21 | 0.67 | 0.39 | 0.46 | ||||
14 Bromomethane formaldehyde | -1.72 | 1.15 | -0.20 | -0.42 | 0.20 | ||||
15 Iodomethane formaldehyde | -2.38 | 4.71 | -0.26 | -0.45 | 0.22 | ||||
16 Trifluorochloromethane formaldehyde | -2.25 | -0.11 | 0.38 | 0.08 | 0.54 | ||||
17 Trifluorobromomethane formaldehyde | -3.10 | 1.09 | -0.61 | -0.86 | 0.41 | ||||
18 Trifluoroiodomethane formaldehyde | -4.08 | 7.10 | -1.63 | -1.84 | -0.14 | ||||
19 Chlorobenzene acetone | -1.49 | -0.49 | 0.79 | 0.06 | 0.21 | ||||
20 Bromobenzene acetone | -2.43 | 0.86 | -0.30 | -0.99 | -0.11 | ||||
21 Iodobenzene acetone | -3.46 | 3.46 | -0.46 | -1.07 | 0.08 | ||||
22 Chlorobenzene trimethylamine | -2.11 | -1.14 | 1.45 | 0.43 | 0.50 | ||||
23 Bromobenzene trimethylamine | -3.78 | -0.46 | -5.79 | -6.90 | -0.14 | ||||
24 Iodobenzene trimethylamine | -5.81 | 5.34 | 0.14 | -0.91 | 0.07 | ||||
25 Bromobenzene methanethiol | -2.32 | 0.49 | 2.14 | 1.63 | 1.63 | ||||
26 Iodobenzene methanethiol | -3.08 | 0.90 | -0.85 | -1.32 | -0.03 | ||||
27 Bromomethane benzene | -1.81 | -0.61 | 0.20 | -0.81 | -0.81 | ||||
28 Iodomethane benzene | -2.48 | 0.25 | -0.04 | -1.01 | -1.01 | ||||
29 Trifluorobromomethane benzene | -3.11 | -0.08 | 0.43 | -0.54 | -0.54 | ||||
30 Trifluoroiodomethane benzene | -3.92 | 1.03 | -0.21 | -1.12 | -1.12 | ||||
31 Trifluoromethanol water | -9.67 | 0.32 | 3.48 | 1.08 | 1.08 | ||||
32 Trichloromethanol water | -10.41 | -0.99 | 3.33 | 0.68 | 0.68 | ||||
33 HF methanol | -9.59 | 6.88 | 6.01 | 5.89 | 5.89 | ||||
34 HCl methanol | -6.30 | 0.65 | 0.58 | 0.22 | 0.43 | ||||
35 HBr methanol | -5.36 | 0.93 | -0.12 | -0.53 | -0.15 | ||||
36 HI methanol | -3.97 | -0.82 | -0.73 | -1.21 | -1.04 | ||||
37 HF methylamine | -14.32 | 10.90 | 11.24 | 11.39 | 11.39 | ||||
38 HCl methylamine | -11.42 | 0.56 | 3.14 | 3.06 | 3.16 | ||||
39 Methanol fluoromethane | -3.89 | 5.90 | 5.10 | 4.65 | 4.65 | ||||
40 Methanol chloromethane | -3.78 | 1.32 | 1.82 | 1.28 | 1.28 | ||||
RMSD: | 2.897 | 2.795 | 2.590 | 2.304 | |||||
MAD or AUE: | 1.703 | 1.672 | 1.427 | 1.106 | |||||
MAX: | 10.899 | 11.243 | 11.387 | 11.387 |
Notes: Reference intermolecular interaction energies are taken from "Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules" Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. 8, 4285–4292 (2012), DOI: 10.1021/ct300647k
PM6-D3H4X: Brahmkshatriya, P. S.; Dobeš, P.; Fanfrlík, J.; Řezáč, J.; Paruch, K.; Bronowska, A.; Lepšík, M.; Hobza, P. "Quantum Mechanical Scoring: Structural and Energetic Insights into Cyclin-Dependent Kinase 2 Inhibition by Pyrazolo[1,5-a]pyrimidines" Curr. Comput.-Aid. Drug. 2013, 9 (1), 118–129.
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.