All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
BOP | BOP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 3.50 | -37.0904 | 19.63 | -20.9638 |
2 | 2.08 | -9.6021 | 1.24 | -10.4416 |
3 | 12.76 | -22.1751 | 16.51 | -18.4280 |
4 | 16.72 | -9.1654 | 17.67 | -8.2181 |
5 | -0.76 | -19.5451 | 7.91 | -10.8842 |
6 | 65.02 | 46.7151 | 50.08 | 31.7845 |
7 | 15.11 | -7.1986 | 19.80 | -2.5118 |
8 | 2.03 | -5.8781 | 3.77 | -4.1417 |
9 | 33.34 | -4.7872 | 35.38 | -2.7473 |
10 | 0.69 | -0.2747 | 0.79 | -0.1678 |
11 | 29.66 | -5.4233 | 30.84 | -4.2381 |
12 | 3.28 | -1.9216 | 4.85 | -0.3533 |
13 | -2.60 | -6.4689 | 0.29 | -3.5832 |
14 | 20.52 | -2.0689 | 19.64 | -2.9539 |
15 | -8.84 | -19.9142 | -6.76 | -17.8284 |
16 | 9.07 | -17.0067 | 14.59 | -11.4899 |
17 | 22.13 | 5.1149 | 20.95 | 3.9294 |
18 | 4.64 | 0.1178 | 3.15 | -1.3731 |
19 | -11.65 | -25.0338 | -7.11 | -20.4902 |
20 | -25.54 | -26.0221 | -16.11 | -16.5865 |
21 | 6.30 | -21.3119 | 9.40 | -18.2080 |
22 | 11.16 | -4.8890 | 14.22 | -1.8320 |
MD | -8.81 | -6.44 | ||
MAD | 13.53 | 9.69 | ||
RMSD | 18.20 | 12.88 |