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.
| B3PW91 | B3PW91-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 33.76 | 4.5588 | 33.76 | 4.5588 |
| 2 | 34.49 | 0.7898 | 34.49 | 0.7898 |
| 3 | 77.69 | -0.7098 | 77.69 | -0.7098 |
| 4 | 33.96 | 1.8575 | 33.96 | 1.8575 |
| 5 | 19.59 | 2.2931 | 19.59 | 2.2931 |
| 6 | 49.02 | 1.0199 | 49.02 | 1.0199 |
| 7 | 83.62 | 0.1220 | 83.62 | 0.1220 |
| 8 | 32.61 | 4.7140 | 32.61 | 4.7140 |
| 9 | 12.87 | -0.5259 | 12.85 | -0.5536 |
| 10 | -1.35 | -2.5521 | -1.38 | -2.5812 |
| 11 | 7.59 | -0.7131 | 7.59 | -0.7131 |
| 12 | 14.42 | -2.3783 | 14.42 | -2.3790 |
| 13 | 39.38 | -2.3236 | 39.38 | -2.3236 |
| 14 | 31.53 | 2.2348 | 31.54 | 2.2350 |
| 15 | 28.45 | 3.3505 | 28.46 | 3.3620 |
| 16 | 30.03 | -1.3651 | 29.97 | -1.4295 |
| 17 | 23.41 | -0.0853 | 23.41 | -0.0852 |
| 18 | 27.47 | -1.3305 | 27.47 | -1.3267 |
| 19 | 52.59 | -1.6075 | 52.59 | -1.6075 |
| 20 | 7.39 | -2.1133 | 7.39 | -2.1123 |
| 21 | 5.12 | 5.3248 | 5.13 | 5.3256 |
| 22 | 90.60 | 1.1024 | 90.60 | 1.1024 |
| 23 | 28.88 | 3.9833 | 28.88 | 3.9843 |
| 24 | 36.79 | -1.2128 | 36.79 | -1.2081 |
| 25 | 60.29 | 5.5909 | 60.46 | 5.7603 |
| MD | 0.80 | 0.80 | ||
| MAD | 2.15 | 2.17 | ||
| RMSD | 2.66 | 2.68 | ||