Errors in Intermolecular Interaction Energies for S22 set (kcal/mol)

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Errors in various methods, relative to CCSD(T)/CBS (all numbers in Kcalmol-1)
System CCSD(T)/CBS value PM7    PM6    PM6-DH+   PM6-DH2   PM6-D3H4    B3LYP 
01 NH3 dimer -3.17 -1.18 0.87 0.01 -0.03   -0.61 -1.40
02 water dimer -5.02 0.11 1.08 -1.45 0.12 0.16 -2.30
03 formic a dimer -18.61 0.65 7.47 0.87 -0.04 0.43 -2.81
04 formamide dimer -15.96 -0.67 3.41 -1.89 0.10 -0.88 -2.60
05 uracil HB -20.47 1.45 7.15 1.11 -0.73 1.99 -1.10
06 pyridoxine aminopyridine -16.71 -0.46 6.73 -0.07 0.36 0.43 -1.22
07 adenine thymine WC -16.37 0.66 7.31 0.50 -0.08 0.88 -0.96
08 CH4 dimer -0.53 0.17 0.47 0.08 0.08 -0.13 0.74
09 Ethylene dimer -1.51 0.44 1.11 0.45 0.45 0.51 1.05
10 benzene methane -1.50 -0.29 1.03 0.11 0.11 -0.01 1.70
11 benzene dimer stack -2.73 -1.46 2.86 -0.84 -0.84 -0.21 5.07
12 pyrazine dimer -4.42 -1.25 2.61 -0.92 -0.92 -0.42 5.25
13 uracil dimer stack -9.88 1.30 5.42 0.47 0.44 0.74 5.94
14 indole benzene stack -5.22 -0.73 5.29 0.17 0.17 1.14 8.14
15 adenine thymine stack -12.23 0.92 7.29 0.57 0.54 1.49 10.03
16 ethene ethyne -1.53 0.54 0.98 0.58 0.58 0.51 -0.12
17 benzene H2O -3.28 0.51 1.00 0.10 0.10 -0.05 0.62
18 benzene NH3 -2.35 -0.54 0.82 -0.19 -0.19 -0.25 1.27
19 benzene HCN -4.46 1.41 2.48 1.47 1.47 1.63 1.38
20 benzene dimer T -2.74 -0.56 1.99 0.15 0.15 0.35 2.74
21 indole benzene T -5.73 -0.25 3.33 0.80 0.80 1.03 3.25
22 phenol dimer -7.05 0.79 3.67 -0.01 -0.01 -0.40 0.92
                     
RMSD: 0.85 4.18 0.78 0.53 0.83 3.74
MAD or AUE: 0.74 3.38 0.58 0.38 0.65 2.75
MAX: 1.46   7.47   1.89   1.47   1.99   10.03

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.