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 | 4.24 | -5.5705 | 8.33 | -1.4821 |
| 2 | 5.07 | -4.5933 | 8.22 | -1.4371 |
| 3 | 5.15 | -6.2176 | 9.53 | -1.8354 |
| 4 | 4.29 | -4.7452 | 7.65 | -1.3871 |
| 5 | 5.13 | -3.5786 | 7.51 | -1.2037 |
| 6 | 6.39 | -4.5220 | 9.40 | -1.5106 |
| 7 | 6.38 | -6.6678 | 11.19 | -1.8617 |
| 8 | 6.33 | -5.5631 | 10.15 | -1.7421 |
| 9 | 6.27 | -7.2621 | 11.40 | -2.1301 |
| 10 | 4.63 | -6.7983 | 9.68 | -1.7487 |
| 11 | 4.65 | -8.3227 | 10.72 | -2.2494 |
| 12 | 5.25 | -7.5179 | 11.19 | -1.5830 |
| 13 | 5.47 | -5.7617 | 9.51 | -1.7199 |
| 14 | 4.23 | -5.9347 | 8.46 | -1.6960 |
| 15 | 4.16 | -10.8881 | 12.81 | -2.2419 |
| 16 | 2.00 | -0.3841 | 2.18 | -0.1988 |
| 17 | 8.29 | -2.3771 | 9.98 | -0.6945 |
| 18 | 4.45 | -1.9037 | 5.67 | -0.6823 |
| 19 | 10.62 | -4.2554 | 13.54 | -1.3391 |
| 20 | 6.14 | -4.5069 | 9.39 | -1.2587 |
| 21 | 6.62 | -3.4908 | 8.89 | -1.2188 |
| 22 | 5.23 | -3.8967 | 8.29 | -0.8355 |
| 23 | 6.74 | -3.7446 | 9.36 | -1.1244 |
| 24 | 6.27 | -3.5512 | 8.55 | -1.2727 |
| 25 | 12.41 | -6.8947 | 17.76 | -1.5425 |
| 26 | 1.66 | -8.0085 | 7.49 | -2.1830 |
| 27 | 8.44 | -6.7481 | 13.12 | -2.0723 |
| 28 | 18.84 | -7.2131 | 23.86 | -2.1864 |
| 29 | 16.16 | -7.2875 | 21.77 | -1.6811 |
| 30 | 18.15 | -9.8104 | 25.38 | -2.5807 |
| 31 | 15.96 | -9.4508 | 22.50 | -2.9086 |
| 32 | 22.31 | -5.2488 | 26.02 | -1.5419 |
| 33 | 28.54 | -11.0150 | 36.05 | -3.5094 |
| 34 | 21.90 | -10.5190 | 29.72 | -2.7015 |
| 35 | 35.67 | -15.7711 | 47.08 | -4.3552 |
| 36 | 38.06 | -8.9978 | 44.23 | -2.8323 |
| MD | -6.36 | -1.79 | ||
| MAD | 6.36 | 1.79 | ||
| RMSD | 7.02 | 1.96 | ||