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.
| BPBE | BPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -1.64 | -0.6843 | 1.21 | 2.1667 |
| 2 | 1.21 | 3.2403 | 0.47 | 2.4952 |
| 3 | 2.55 | 5.1049 | 4.17 | 6.7168 |
| 4 | -2.61 | 1.2689 | -1.91 | 1.9700 |
| 5 | -17.80 | -10.7948 | -17.95 | -10.9407 |
| 6 | -8.65 | 1.3061 | -8.57 | 1.3883 |
| 7 | -22.88 | -2.7523 | -25.12 | -4.9890 |
| 8 | -31.01 | -5.6379 | -31.96 | -6.5946 |
| 9 | -26.34 | 0.0797 | -26.33 | 0.0922 |
| 10 | -25.47 | 1.3788 | -26.29 | 0.5582 |
| 11 | -16.49 | 9.8373 | -15.09 | 11.2430 |
| 12 | -26.85 | 2.3800 | -27.51 | 1.7189 |
| 13 | -34.43 | -1.7004 | -37.01 | -4.2802 |
| 14 | -33.46 | 0.4533 | -34.40 | -0.4875 |
| 15 | -41.53 | -2.6601 | -41.60 | -2.7271 |
| 16 | -41.62 | 5.4581 | -42.94 | 4.1351 |
| 17 | -49.95 | -1.5297 | -50.45 | -2.0339 |
| 18 | -52.99 | 7.4795 | -52.80 | 7.6682 |
| 19 | -66.27 | -1.4900 | -66.41 | -1.6312 |
| 20 | -58.66 | 10.0610 | -58.50 | 10.2240 |
| 21 | -62.30 | 18.4358 | -62.12 | 18.6227 |
| 22 | -114.00 | -4.9431 | -115.60 | -6.5446 |
| 23 | -125.80 | 8.4942 | -125.79 | 8.4978 |
| 24 | -158.80 | -7.2314 | -162.58 | -11.0053 |
| 25 | -203.62 | 9.0848 | -203.58 | 9.1248 |
| MD | 1.79 | 1.42 | ||
| MAD | 4.94 | 5.51 | ||
| RMSD | 6.55 | 7.10 | ||