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 | -42.83 | 0.9726 | -45.98 | -2.1757 |
| 2 | -61.36 | -2.0573 | -63.01 | -3.7143 |
| 3 | -26.56 | 3.4370 | -30.37 | -0.3750 |
| 4 | -33.02 | 0.0817 | -35.39 | -2.2949 |
| 5 | -33.66 | 2.8373 | -37.85 | -1.3508 |
| 6 | -48.29 | -0.0933 | -51.07 | -2.8665 |
| 7 | -6.16 | 8.2396 | -11.66 | 2.7394 |
| 8 | -8.13 | 8.0690 | -13.50 | 2.6970 |
| 9 | -8.91 | 8.2930 | -14.59 | 2.6075 |
| 10 | -11.12 | 8.0835 | -16.66 | 2.5436 |
| 11 | -24.97 | 6.6310 | -31.08 | 0.5231 |
| 12 | -25.72 | 6.3756 | -31.82 | 0.2771 |
| 13 | -27.41 | 6.6891 | -33.72 | 0.3784 |
| 14 | -28.08 | 6.3164 | -34.34 | 0.0608 |
| MD | 4.56 | -0.07 | ||
| MAD | 4.87 | 1.76 | ||
| RMSD | 5.74 | 2.11 | ||