All results were obtained with the aug-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 | 3.92 | -1.0883 | 4.56 | -0.4451 |
| 2 | 12.67 | -3.1310 | 14.76 | -1.0358 |
| 3 | 22.70 | -4.6995 | 25.66 | -1.7361 |
| 4 | 30.07 | -5.8286 | 33.74 | -2.1613 |
| 5 | 36.09 | -9.9102 | 43.47 | -2.5278 |
| 6 | 36.35 | -9.4495 | 43.08 | -2.7248 |
| 7 | 36.92 | -8.3803 | 42.42 | -2.8803 |
| 8 | 37.37 | -6.9256 | 41.75 | -2.5538 |
| 9 | 57.41 | -15.1853 | 67.71 | -4.8870 |
| 10 | 57.34 | -15.2592 | 67.65 | -4.9482 |
| 11 | 159.24 | -40.8575 | 184.92 | -15.1810 |
| 12 | 158.65 | -53.9522 | 192.63 | -19.9660 |
| 13 | 159.87 | -55.1334 | 192.76 | -22.2363 |
| 14 | 162.78 | -55.1236 | 194.63 | -23.2702 |
| 15 | 33.88 | 0.3790 | 34.52 | 1.0245 |
| 16 | 56.11 | -0.7931 | 57.46 | 0.5642 |
| 17 | 74.33 | -2.1679 | 76.51 | 0.0096 |
| 18 | 107.69 | -10.1093 | 115.16 | -2.6392 |
| 19 | 107.64 | -7.2599 | 113.03 | -1.8651 |
| 20 | 26.28 | -0.3229 | 26.77 | 0.1694 |
| 21 | 46.99 | -1.4057 | 48.13 | -0.2737 |
| 22 | 64.32 | -3.2786 | 66.52 | -1.0828 |
| 23 | 78.13 | -6.6688 | 83.14 | -1.6598 |
| 24 | 78.36 | -6.4397 | 83.90 | -0.8974 |
| 25 | 91.54 | -9.1582 | 99.83 | -0.8714 |
| 26 | 103.64 | -12.0599 | 113.30 | -2.4013 |
| 27 | 25.21 | -3.2907 | 27.71 | -0.7916 |
| MD | -12.87 | -4.34 | ||
| MAD | 12.90 | 4.47 | ||
| RMSD | 21.08 | 8.11 | ||