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.
| B97 | B97-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -2.96 | -1.9951 | 0.09 | 1.0480 |
| 2 | 4.25 | 6.2825 | 3.02 | 5.0501 |
| 3 | -2.40 | 0.1508 | -0.20 | 2.3507 |
| 4 | -5.09 | -1.2129 | -4.48 | -0.6025 |
| 5 | -16.22 | -9.2089 | -16.53 | -9.5218 |
| 6 | -8.86 | 1.1017 | -8.72 | 1.2360 |
| 7 | -18.69 | 1.4383 | -21.62 | -1.4868 |
| 8 | -27.61 | -2.2354 | -28.97 | -3.6042 |
| 9 | -28.17 | -1.7494 | -28.14 | -1.7236 |
| 10 | -26.29 | 0.5642 | -26.63 | 0.2217 |
| 11 | -20.50 | 5.8267 | -19.42 | 6.9059 |
| 12 | -23.30 | 5.9264 | -24.39 | 4.8370 |
| 13 | -24.83 | 7.9003 | -28.13 | 4.6047 |
| 14 | -29.02 | 4.8879 | -30.35 | 3.5604 |
| 15 | -34.12 | 4.7502 | -34.33 | 4.5392 |
| 16 | -42.14 | 4.9388 | -44.47 | 2.6055 |
| 17 | -46.55 | 1.8663 | -47.34 | 1.0778 |
| 18 | -51.17 | 9.3008 | -50.90 | 9.5667 |
| 19 | -58.54 | 6.2432 | -58.97 | 5.8081 |
| 20 | -59.09 | 9.6349 | -58.76 | 9.9620 |
| 21 | -63.87 | 16.8668 | -63.48 | 17.2645 |
| 22 | -103.81 | 5.2465 | -106.37 | 2.6924 |
| 23 | -127.67 | 6.6175 | -127.66 | 6.6275 |
| 24 | -144.50 | 7.0691 | -149.40 | 2.1738 |
| 25 | -206.33 | 6.3670 | -206.26 | 6.4354 |
| MD | 3.86 | 3.27 | ||
| MAD | 5.18 | 4.62 | ||
| RMSD | 6.36 | 5.99 | ||