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 | -0.43 | 0.5699 | -0.08 | 0.9190 |
| 2 | -7.36 | 5.9419 | -1.94 | 11.3561 |
| 3 | -7.81 | 6.4894 | -7.83 | 6.4675 |
| 4 | -7.04 | 12.1639 | -19.92 | -0.7228 |
| 5 | -30.69 | -11.1944 | -31.14 | -11.6371 |
| 6 | -2.68 | 24.2160 | -3.63 | 23.2737 |
| 7 | -34.14 | 3.9600 | -36.04 | 2.0607 |
| 8 | -104.92 | -16.5162 | -105.00 | -16.5956 |
| 9 | -91.47 | 9.5338 | -98.07 | 2.9315 |
| MD | 3.91 | 2.01 | ||
| MAD | 10.07 | 8.44 | ||
| RMSD | 12.10 | 11.24 | ||