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Errors in various methods, relative to
CCSD(T)/CBS (all numbers in Kcal∙mol-1) |
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|
Chemical Sample |
CCSD(T)/CBS value |
PM7 |
PM6 |
PM6-DH2 |
PM6-DH+ |
PM6-D3H4 |
B3LYP |
|
01 Water - Water |
-4.92 |
0.04 |
1.01 |
0.04 |
-1.55 |
0.04 |
-2.21 |
|
02 Water - Methanol |
-5.59 |
0.56 |
1.36 |
-1.23 |
-1.36 |
0.12 |
-1.50 |
|
03 Water - MeNH2 |
-6.91 |
0.10 |
2.86 |
0.62 |
-0.21 |
-0.44 |
-1.48 |
|
04 Water - Peptide |
-8.10 |
0.46 |
1.82 |
0.08 |
-1.02 |
0.24 |
-1.06 |
|
05 MeOH
- MeOH |
-5.76 |
1.13 |
2.27 |
-0.51 |
-0.71 |
-0.51 |
-1.44 |
|
06 MeOH
- MeNH2 |
-7.55 |
1.51 |
4.46 |
1.83 |
0.91 |
0.67 |
-1.20 |
|
07 MeOH
- Peptide |
-8.23 |
1.44 |
3.31 |
1.28 |
0.30 |
0.08 |
-1.65 |
|
08 MeOH
- Water |
-5.01 |
0.72 |
1.82 |
0.75 |
-0.89 |
-0.63 |
-2.16 |
|
09 MeNH2 - MeOH |
-3.06 |
-1.52 |
0.77 |
-0.92 |
-2.09 |
-1.12 |
-0.57 |
|
10 MeNH2 - MeNH2 |
-4.16 |
-1.22 |
2.32 |
0.85 |
-0.12 |
-0.29 |
-0.02 |
|
11 MeNH2 - Peptide |
-5.42 |
-0.77 |
1.57 |
0.07 |
-0.23 |
-0.67 |
0.14 |
|
12 MeNH2 - Water |
-7.27 |
0.79 |
3.42 |
1.29 |
0.73 |
0.10 |
-1.22 |
|
13 Peptide - MeOH |
-6.19 |
-0.29 |
1.97 |
-0.20 |
0.16 |
-0.25 |
-0.49 |
|
14 Peptide - MeNH2 |
-7.45 |
-1.91 |
3.28 |
0.58 |
-0.05 |
0.03 |
-0.41 |
|
15 Peptide - Peptide |
-8.63 |
-0.83 |
2.72 |
0.20 |
-0.68 |
-0.13 |
0.25 |
|
16 Peptide - Water |
-5.12 |
-0.99 |
1.28 |
0.31 |
-0.24 |
-0.36 |
-1.54 |
|
17 Uracil
- Uracil (BP) |
-17.18 |
1.12 |
5.84 |
-1.72 |
-0.21 |
0.77 |
-1.29 |
|
18 Water - Pyridine |
-6.86 |
0.73 |
3.73 |
2.34 |
0.47 |
0.11 |
-0.51 |
|
19 MeOH
- Pyridine |
-7.41 |
1.87 |
5.23 |
3.53 |
1.53 |
1.28 |
-0.37 |
|
20 AcOH
- AcOH |
-19.09 |
1.02 |
7.99 |
-0.19 |
1.34 |
0.69 |
-2.79 |
|
21 AcNH2 - AcNH2 |
-16.27 |
-0.41 |
3.89 |
0.18 |
-1.58 |
-0.67 |
-2.23 |
|
22 AcOH
- Uracil |
-19.49 |
1.58 |
7.46 |
-0.50 |
1.26 |
1.11 |
-1.97 |
|
23 AcNH2 - Uracil |
-19.19 |
0.31 |
5.14 |
-0.29 |
-0.64 |
0.25 |
-1.68 |
|
24 Benzene - Benzene
(pi - pi) |
-2.82 |
-1.55 |
2.86 |
-0.65 |
-0.65 |
-0.06 |
4.44 |
|
25 Pyridine - Pyridine
(pi - pi) |
-3.90 |
-1.36 |
2.87 |
-0.72 |
-0.72 |
-0.13 |
4.62 |
|
26 Uracil
- Uracil (pi - pi) |
-9.83 |
1.35 |
5.46 |
0.45 |
0.48 |
0.76 |
6.11 |
|
27 Benzene - Pyridine
(pi - pi) |
-3.44 |
-1.42 |
2.88 |
-0.68 |
-0.68 |
-0.09 |
4.54 |
|
28 Benzene - Uracil (pi - pi) |
-5.71 |
0.20 |
4.08 |
-0.28 |
-0.28 |
0.26 |
5.85 |
|
29 Pyridine - uracil (pi - pi) |
-6.82 |
-0.03 |
3.58 |
-0.68 |
-0.68 |
-0.19 |
5.76 |
|
30 Benzene - Ethylene |
-1.43 |
-0.69 |
1.55 |
-0.45 |
-0.45 |
-0.17 |
2.57 |
|
31 Uracil
- Ethylene |
-3.38 |
0.65 |
2.34 |
0.14 |
0.14 |
0.29 |
2.85 |
|
32 Uracil
- Ethyne |
-3.74 |
1.40 |
2.66 |
0.85 |
0.85 |
1.02 |
2.59 |
|
33 Pyridine - Ethylene |
-1.87 |
-0.43 |
1.63 |
-0.34 |
-0.34 |
-0.13 |
2.57 |
|
34 Pentane - Pentane |
-3.78 |
-0.28 |
3.14 |
0.72 |
0.72 |
0.67 |
5.10 |
|
35 Neopentane
- Pentane |
-2.61 |
-0.85 |
1.92 |
0.13 |
0.13 |
0.29 |
3.32 |
|
36 Neopentane
- Neopentane |
-1.78 |
-0.99 |
1.23 |
-0.21 |
-0.21 |
-0.10 |
2.06 |
|
37 Cyclopentane
- Neopentane |
-2.40 |
-0.93 |
1.71 |
0.03 |
0.03 |
0.11 |
3.11 |
|
38 Cyclopentane
- Cyclopentane |
-3.00 |
-0.43 |
2.61 |
0.67 |
0.67 |
0.95 |
3.59 |
|
39 Benzene - Cyclopentane |
-3.58 |
-0.62 |
3.04 |
0.56 |
0.56 |
0.22 |
3.96 |
|
40 Benzene - Neopentane |
-2.90 |
-0.99 |
2.19 |
0.19 |
0.19 |
-0.18 |
3.11 |
|
41 Uracil
- Pentane |
-4.85 |
-0.24 |
3.06 |
-0.11 |
-0.11 |
-0.67 |
4.83 |
|
42 Uracil
- Cyclopentane |
-4.14 |
-0.33 |
2.90 |
0.05 |
0.05 |
-0.36 |
4.40 |
|
43 Uracil
- Neopentane |
-3.71 |
0.13 |
2.66 |
0.30 |
0.30 |
-0.11 |
3.52 |
|
44 Ethylene - Pentane |
-2.01 |
-0.13 |
1.55 |
0.28 |
0.28 |
0.35 |
2.44 |
|
45 Ethyne
- Pentane |
-1.75 |
0.07 |
1.46 |
0.27 |
0.27 |
-0.02 |
1.57 |
|
46 Peptide - Pentane |
-4.26 |
0.49 |
3.00 |
0.60 |
0.60 |
0.33 |
3.94 |
|
47 Benzene - Benzene
(TS) |
-2.88 |
-0.33 |
2.07 |
0.22 |
0.22 |
0.29 |
2.74 |
|
48 Pyridine - Pyridine
(TS) |
-3.54 |
0.20 |
2.31 |
0.53 |
0.53 |
0.59 |
2.53 |
|
49 Benzene - Pyridine
(TS) |
-3.33 |
-0.17 |
2.17 |
0.32 |
0.32 |
0.42 |
2.69 |
|
50 Benzene - Ethyne (CH - pi) |
-2.87 |
0.79 |
1.86 |
0.86 |
0.86 |
0.93 |
1.47 |
|
51 Ethyne
- Ethyne (TS) |
-1.52 |
0.71 |
1.06 |
0.73 |
0.73 |
0.71 |
-0.16 |
|
52 Benzene - AcOH (OH - pi) |
-4.36 |
0.91 |
3.11 |
0.99 |
0.99 |
1.00 |
3.91 |
|
53 Benzene - AcNH2 (NH
- pi) |
-3.28 |
-0.41 |
2.76 |
0.64 |
0.64 |
0.65 |
3.56 |
|
54 Benzene - Water (OH
- pi) |
-4.19 |
1.38 |
0.90 |
-0.47 |
-0.47 |
-0.61 |
-0.35 |
|
55 Benzene - MeOH (OH - pi) |
-4.71 |
1.37 |
1.87 |
0.96 |
0.96 |
0.81 |
1.55 |
|
56 Benzene - MeNH2 (NH
- pi) |
-3.23 |
-0.34 |
1.81 |
0.09 |
0.09 |
0.00 |
2.28 |
|
57 Benzene - Peptide
(NH - pi) |
-5.28 |
-0.09 |
3.00 |
0.56 |
0.56 |
0.48 |
3.17 |
|
58 Pyridine - Pyridine
(CH - N) |
-4.15 |
0.55 |
1.64 |
0.71 |
0.71 |
0.93 |
0.79 |
|
59 Ethyne
- Water |
-2.85 |
1.39 |
1.09 |
0.91 |
0.91 |
0.84 |
-1.14 |
|
60 Ethyne
- AcOH (OH-pi) |
-4.87 |
2.56 |
3.04 |
2.47 |
2.47 |
2.45 |
-0.77 |
|
61 Pentane - AcOH |
-2.91 |
0.15 |
1.59 |
-0.23 |
-0.23 |
-0.61 |
2.28 |
|
62 Pentane - AcNH2 |
-3.53 |
0.08 |
1.99 |
-0.01 |
-0.01 |
-0.31 |
2.27 |
|
63 Benzene - AcOH |
-3.80 |
-0.15 |
1.23 |
-0.30 |
-0.30 |
-0.37 |
0.60 |
|
64 Peptide - Ethylene |
-3.00 |
0.63 |
1.74 |
0.47 |
0.47 |
0.25 |
1.25 |
|
65 Pyridine - Ethyne |
-3.99 |
2.22 |
2.74 |
2.24 |
2.24 |
2.16 |
-0.49 |
|
66 MeNH2 - Pyridine |
-3.97 |
-0.33 |
2.68 |
1.12 |
1.00 |
-0.45 |
1.80 |
|
|
|
|
|
|
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|
RMSD: |
0.97 |
3.03 |
0.93 |
0.83 |
0.67 |
2.75 |
|
|
MAD or AUE: |
0.78 |
2.68 |
0.66 |
0.64 |
0.50 |
2.29 |
|
|
MAX: |
2.56 |
7.99 |
3.53 |
2.47 |
2.45 |
6.11 |
|
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.