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.
| B1B95 | B1B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 170.53 | 2.7259 | 170.65 | 2.8471 |
| 2 | 197.90 | 4.5009 | 198.15 | 4.7521 |
| 3 | 215.46 | 5.7641 | 215.72 | 6.0199 |
| 4 | 226.63 | 6.9252 | 226.88 | 7.1844 |
| 5 | 212.90 | 0.9973 | 212.93 | 1.0348 |
| 6 | 173.22 | 1.6226 | 173.24 | 1.6441 |
| 7 | 160.95 | 3.5528 | 161.06 | 3.6577 |
| 8 | 157.94 | 1.1392 | 158.17 | 1.3730 |
| 9 | 192.72 | 0.0224 | 193.12 | 0.4216 |
| 10 | 175.49 | 1.2884 | 175.58 | 1.3821 |
| 11 | 139.31 | 1.5058 | 139.34 | 1.5417 |
| 12 | 106.05 | -0.2538 | 106.05 | -0.2536 |
| MD | 2.48 | 2.63 | ||
| MAD | 2.52 | 2.68 | ||
| RMSD | 3.30 | 3.44 | ||