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 | -33.09 | -1.2547 | -34.21 | -2.3732 |
| 2 | 0.24 | 0.3037 | 0.97 | 1.0336 |
| 3 | 38.62 | 1.3490 | 38.97 | 1.7005 |
| 4 | -19.18 | -0.2448 | -21.82 | -2.8814 |
| 5 | -46.35 | 1.9153 | -47.91 | 0.3580 |
| 6 | -39.97 | 5.0877 | -46.57 | -1.5146 |
| 7 | -27.15 | -2.7548 | -28.15 | -3.7545 |
| 8 | 40.47 | 0.0708 | 39.45 | -0.9460 |
| 9 | -12.88 | 1.7170 | -15.39 | -0.7914 |
| 10 | 19.48 | 0.6827 | 16.40 | -2.4018 |
| 11 | -24.33 | 6.4715 | -30.53 | 0.2656 |
| 12 | 16.54 | -1.0613 | 14.91 | -2.6872 |
| MD | 1.02 | -1.17 | ||
| MAD | 1.91 | 1.73 | ||
| RMSD | 2.69 | 2.02 | ||