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.
| BPBE | BPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.42 | -1.7544 | 2.68 | -0.4855 |
| 2 | 3.81 | -1.2107 | 4.84 | -0.1767 |
| 3 | 15.75 | -3.0470 | 19.17 | 0.3693 |
| 4 | 12.26 | -3.8585 | 15.95 | -0.1657 |
| 5 | 15.72 | -4.9666 | 20.30 | -0.3885 |
| 6 | 12.54 | -4.4564 | 17.92 | 0.9189 |
| 7 | 11.21 | -5.5285 | 17.09 | 0.3510 |
| 8 | -1.00 | -1.5277 | 0.29 | -0.2357 |
| 9 | -1.66 | -3.1645 | 1.62 | 0.1202 |
| 10 | -1.62 | -3.0693 | 1.52 | 0.0727 |
| 11 | -4.88 | -7.4966 | 3.48 | 0.8650 |
| 12 | -4.00 | -8.2026 | 4.93 | 0.7306 |
| 13 | -1.82 | -11.5563 | 11.08 | 1.3372 |
| 14 | -6.18 | -10.7707 | 5.76 | 1.1702 |
| 15 | -4.36 | -16.0158 | 13.30 | 1.6376 |
| 16 | 0.10 | -1.4144 | 1.59 | 0.0772 |
| 17 | 0.58 | -2.7081 | 3.83 | 0.5385 |
| 18 | -0.67 | -2.9864 | 2.59 | 0.2700 |
| 19 | 0.95 | -3.6007 | 4.83 | 0.2797 |
| 20 | -2.01 | -4.7215 | 2.97 | 0.2608 |
| 21 | -0.63 | -6.2516 | 6.04 | 0.4229 |
| 22 | 1.13 | -5.9572 | 7.09 | -0.0016 |
| MD | -5.19 | 0.36 | ||
| MAD | 5.19 | 0.49 | ||
| RMSD | 6.34 | 0.66 | ||