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 | -5.44 | -4.4845 | -3.66 | -2.7043 |
| 2 | -0.75 | 1.2761 | -1.29 | 0.7351 |
| 3 | 0.24 | 2.7878 | 1.29 | 3.8392 |
| 4 | -4.11 | -0.2310 | -3.58 | 0.3039 |
| 5 | -13.09 | -6.0830 | -13.21 | -6.1976 |
| 6 | -11.31 | -1.3501 | -11.20 | -1.2385 |
| 7 | -22.81 | -2.6836 | -24.30 | -4.1711 |
| 8 | -30.99 | -5.6192 | -31.63 | -6.2614 |
| 9 | -28.76 | -2.3433 | -28.75 | -2.3330 |
| 10 | -29.52 | -2.6695 | -30.14 | -3.2851 |
| 11 | -14.50 | 11.8315 | -13.34 | 12.9933 |
| 12 | -29.11 | 0.1167 | -29.57 | -0.3450 |
| 13 | -36.59 | -3.8624 | -38.25 | -5.5243 |
| 14 | -38.96 | -5.0462 | -39.61 | -5.6963 |
| 15 | -41.94 | -3.0655 | -41.99 | -3.1162 |
| 16 | -45.38 | 1.7005 | -46.44 | 0.6381 |
| 17 | -50.81 | -2.3870 | -51.13 | -2.7098 |
| 18 | -62.23 | -1.7574 | -62.08 | -1.6100 |
| 19 | -66.82 | -2.0380 | -66.92 | -2.1449 |
| 20 | -65.64 | 3.0756 | -65.52 | 3.2030 |
| 21 | -72.99 | 7.7476 | -72.84 | 7.8953 |
| 22 | -115.96 | -6.9019 | -117.02 | -7.9568 |
| 23 | -133.96 | 0.3330 | -133.95 | 0.3359 |
| 24 | -161.05 | -9.4770 | -163.35 | -11.7780 |
| 25 | -210.62 | 2.0809 | -210.59 | 2.1146 |
| MD | -1.16 | -1.40 | ||
| MAD | 3.64 | 3.97 | ||
| RMSD | 4.63 | 5.18 | ||