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.
| B3PW91 | B3PW91-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 26.04 | -14.5456 | 40.18 | -0.4136 |
| 2 | 9.61 | -2.0664 | 9.09 | -2.5864 |
| 3 | 31.26 | -3.6838 | 35.55 | 0.6052 |
| 4 | 28.87 | 2.9804 | 29.62 | 3.7274 |
| 5 | 10.85 | -7.9362 | 18.95 | 0.1578 |
| 6 | 40.15 | 21.8475 | 27.00 | 8.7045 |
| 7 | 17.61 | -4.6996 | 22.04 | -0.2656 |
| 8 | 5.08 | -2.8290 | 7.50 | -0.4090 |
| 9 | 35.04 | -3.0876 | 35.58 | -2.5486 |
| 10 | 0.18 | -0.7788 | -0.17 | -1.1258 |
| 11 | 31.12 | -3.9590 | 32.68 | -2.4050 |
| 12 | 5.14 | -0.0565 | 6.81 | 1.6105 |
| 13 | -0.30 | -4.1690 | 2.62 | -1.2460 |
| 14 | 24.70 | 2.1093 | 23.50 | 0.9133 |
| 15 | 6.46 | -4.6129 | 9.29 | -1.7829 |
| 16 | 12.72 | -13.3619 | 17.92 | -8.1619 |
| 17 | 17.24 | 0.2245 | 16.53 | -0.4935 |
| 18 | 5.51 | 0.9906 | 4.87 | 0.3526 |
| 19 | 4.04 | -9.3403 | 7.98 | -5.3983 |
| 20 | -12.92 | -13.3972 | -4.69 | -5.1672 |
| 21 | 17.29 | -10.3160 | 19.55 | -8.0590 |
| 22 | 13.01 | -3.0372 | 15.15 | -0.9042 |
| MD | -3.35 | -1.13 | ||
| MAD | 5.91 | 2.59 | ||
| RMSD | 8.09 | 3.74 | ||