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 | -18.76 | -3.5571 | -18.15 | -2.9478 |
2 | -5.80 | -7.6985 | -4.73 | -6.6281 |
3 | 4.31 | -2.4909 | 5.11 | -1.6879 |
4 | -5.24 | -12.2421 | -3.38 | -10.3845 |
5 | -2.44 | -2.5444 | -1.31 | -1.4129 |
6 | -0.96 | -2.3625 | 0.04 | -1.3599 |
7 | -7.04 | -3.8368 | -6.00 | -2.8018 |
8 | -3.67 | -2.3745 | -2.83 | -1.5326 |
9 | -3.80 | -1.9987 | -2.99 | -1.1860 |
10 | -20.84 | -3.3393 | -20.29 | -2.7850 |
11 | -13.10 | -3.1003 | -12.52 | -2.5228 |
12 | -12.49 | -3.8869 | -12.15 | -3.5475 |
13 | -9.08 | -2.7759 | -8.46 | -2.1613 |
14 | -9.41 | -3.1078 | -8.81 | -2.5060 |
15 | -9.51 | -2.9081 | -8.82 | -2.2241 |
16 | -9.24 | -2.8443 | -8.58 | -2.1760 |
17 | -5.20 | -2.2037 | -4.15 | -1.1534 |
18 | -5.44 | -1.5426 | -5.09 | -1.1884 |
19 | -15.32 | -3.3168 | -14.69 | -2.6916 |
20 | 3.77 | -0.9341 | 4.55 | -0.1498 |
21 | -16.59 | -3.9866 | -15.68 | -3.0793 |
22 | -15.03 | -3.9265 | -14.51 | -3.4118 |
23 | -13.64 | -5.0404 | -12.87 | -4.2722 |
24 | -17.34 | -4.5438 | -16.00 | -3.1978 |
25 | -6.39 | -3.0910 | -5.56 | -2.2610 |
26 | -6.08 | -2.1770 | -5.25 | -1.3516 |
27 | -5.43 | -2.7268 | -4.60 | -1.8970 |
28 | -8.69 | -2.7902 | -7.81 | -1.9131 |
29 | -9.73 | -3.5258 | -8.66 | -2.4595 |
30 | -6.01 | -1.8086 | -5.52 | -1.3211 |
31 | -0.71 | -1.4113 | -0.52 | -1.2239 |
32 | -14.24 | -3.4410 | -13.76 | -2.9564 |
33 | -12.21 | -3.8114 | -11.73 | -3.3324 |
34 | 1.17 | -1.5350 | 1.68 | -1.0164 |
35 | -12.44 | -3.0379 | -12.02 | -2.6242 |
36 | -3.14 | -3.1411 | -2.24 | -2.2422 |
37 | -6.66 | -3.7578 | -5.69 | -2.7861 |
38 | -29.97 | -7.4725 | -29.01 | -6.5148 |
39 | -31.10 | -6.9950 | -29.85 | -5.7541 |
40 | -32.84 | -7.4436 | -31.55 | -6.1519 |
41 | -17.80 | -4.6964 | -17.45 | -4.3454 |
42 | -11.99 | -5.5949 | -9.12 | -2.7157 |
43 | -4.61 | -2.3119 | -3.19 | -0.8882 |
MD | -3.66 | -2.81 | ||
MAD | 3.66 | 2.81 | ||
RMSD | 4.20 | 3.38 |