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 | -17.36 | -2.1568 | -17.08 | -1.8760 |
| 2 | -3.23 | -5.1273 | -2.76 | -4.6557 |
| 3 | 4.52 | -2.2847 | 4.86 | -1.9378 |
| 4 | -3.03 | -10.0304 | -2.05 | -9.0455 |
| 5 | -1.26 | -1.3637 | -0.70 | -0.8041 |
| 6 | 0.17 | -1.2279 | 0.68 | -0.7211 |
| 7 | -4.94 | -1.7440 | -4.44 | -1.2369 |
| 8 | -2.60 | -1.2952 | -2.20 | -0.9013 |
| 9 | -3.43 | -1.6347 | -3.07 | -1.2682 |
| 10 | -19.94 | -2.4421 | -19.70 | -2.2020 |
| 11 | -12.21 | -2.2133 | -11.96 | -1.9565 |
| 12 | -11.00 | -2.3966 | -10.85 | -2.2461 |
| 13 | -7.96 | -1.6613 | -7.69 | -1.3901 |
| 14 | -8.10 | -1.7980 | -7.82 | -1.5241 |
| 15 | -8.32 | -1.7189 | -7.98 | -1.3847 |
| 16 | -8.15 | -1.7488 | -7.83 | -1.4325 |
| 17 | -4.46 | -1.4600 | -3.98 | -0.9817 |
| 18 | -5.55 | -1.6455 | -5.40 | -1.4999 |
| 19 | -15.08 | -3.0834 | -14.82 | -2.8209 |
| 20 | 3.63 | -1.0679 | 3.96 | -0.7435 |
| 21 | -15.98 | -3.3805 | -15.59 | -2.9920 |
| 22 | -13.90 | -2.7996 | -13.69 | -2.5871 |
| 23 | -12.17 | -3.5685 | -11.82 | -3.2187 |
| 24 | -16.36 | -3.5554 | -15.77 | -2.9664 |
| 25 | -5.35 | -2.0520 | -4.96 | -1.6619 |
| 26 | -5.87 | -1.9682 | -5.48 | -1.5815 |
| 27 | -4.92 | -2.2155 | -4.58 | -1.8835 |
| 28 | -8.32 | -2.4205 | -7.91 | -2.0108 |
| 29 | -8.96 | -2.7589 | -8.45 | -2.2517 |
| 30 | -6.18 | -1.9767 | -5.99 | -1.7898 |
| 31 | -0.27 | -0.9748 | -0.20 | -0.9002 |
| 32 | -13.79 | -2.9925 | -13.58 | -2.7820 |
| 33 | -11.34 | -2.9362 | -11.12 | -2.7188 |
| 34 | 1.16 | -1.5366 | 1.39 | -1.3124 |
| 35 | -12.17 | -2.7700 | -11.99 | -2.5942 |
| 36 | -1.77 | -1.7745 | -1.35 | -1.3468 |
| 37 | -5.61 | -2.7139 | -5.18 | -2.2807 |
| 38 | -28.66 | -6.1608 | -28.24 | -5.7402 |
| 39 | -29.99 | -5.8935 | -29.46 | -5.3647 |
| 40 | -31.88 | -6.4802 | -31.30 | -5.9036 |
| 41 | -16.23 | -3.1264 | -16.06 | -2.9649 |
| 42 | -10.70 | -4.2962 | -9.43 | -3.0295 |
| 43 | -3.74 | -1.4359 | -3.09 | -0.7901 |
| MD | -2.74 | -2.36 | ||
| MAD | 2.74 | 2.36 | ||
| RMSD | 3.24 | 2.86 | ||