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 | 29.30 | 0.0953 | 29.30 | 0.0953 |
| 2 | 30.42 | -3.2840 | 30.42 | -3.2840 |
| 3 | 74.83 | -3.5653 | 74.83 | -3.5653 |
| 4 | 30.02 | -2.0785 | 30.02 | -2.0785 |
| 5 | 17.20 | -0.1003 | 17.20 | -0.1003 |
| 6 | 46.85 | -1.1478 | 46.85 | -1.1478 |
| 7 | 81.82 | -1.6787 | 81.82 | -1.6787 |
| 8 | 27.89 | -0.0104 | 27.89 | -0.0103 |
| 9 | 10.95 | -2.4489 | 10.92 | -2.4757 |
| 10 | -2.17 | -3.3652 | -2.19 | -3.3935 |
| 11 | 4.21 | -4.0885 | 4.21 | -4.0885 |
| 12 | 12.76 | -4.0433 | 12.76 | -4.0440 |
| 13 | 36.95 | -4.7528 | 36.95 | -4.7528 |
| 14 | 27.31 | -1.9898 | 27.31 | -1.9895 |
| 15 | 23.77 | -1.3291 | 23.78 | -1.3184 |
| 16 | 28.96 | -2.4365 | 28.92 | -2.4829 |
| 17 | 21.37 | -2.1302 | 21.37 | -2.1302 |
| 18 | 26.25 | -2.5476 | 26.26 | -2.5439 |
| 19 | 51.07 | -3.1286 | 51.07 | -3.1286 |
| 20 | 3.94 | -5.5635 | 3.94 | -5.5625 |
| 21 | -3.11 | -2.9052 | -3.10 | -2.9044 |
| 22 | 88.85 | -0.6458 | 88.85 | -0.6457 |
| 23 | 24.54 | -0.3587 | 24.54 | -0.3577 |
| 24 | 33.57 | -4.4333 | 33.57 | -4.4286 |
| 25 | 55.86 | 1.1586 | 56.03 | 1.3286 |
| MD | -2.27 | -2.27 | ||
| MAD | 2.37 | 2.38 | ||
| RMSD | 2.82 | 2.82 | ||