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 | -55.96 | 9.1193 | -55.81 | 9.2745 |
| 2 | -26.14 | 0.5031 | -25.65 | 0.9916 |
| 3 | -101.57 | 2.3367 | -101.57 | 2.3399 |
| 4 | -50.53 | 2.2102 | -51.01 | 1.7264 |
| 5 | -36.11 | -3.4649 | -36.01 | -3.3550 |
| 6 | -27.12 | -0.3950 | -27.17 | -0.4362 |
| 7 | -21.81 | -1.7003 | -22.00 | -1.8945 |
| 8 | -41.52 | -5.2765 | -41.12 | -4.8839 |
| 9 | -3.13 | -7.0955 | -3.15 | -7.1237 |
| 10 | -25.33 | -5.8160 | -25.45 | -5.9442 |
| 11 | -43.14 | -3.1126 | -43.46 | -3.4254 |
| 12 | -27.04 | -0.9174 | -28.96 | -2.8361 |
| 13 | -13.97 | 1.0799 | -13.99 | 1.0590 |
| 14 | -1.84 | 1.1559 | -1.84 | 1.1574 |
| 15 | -14.91 | 1.1941 | -14.91 | 1.1891 |
| 16 | -2.61 | 0.5918 | -2.64 | 0.5647 |
| 17 | -12.30 | 0.6023 | -12.28 | 0.6244 |
| 18 | -9.63 | -0.1333 | -9.62 | -0.1205 |
| 19 | -4.45 | 1.7476 | -4.48 | 1.7221 |
| 20 | -16.97 | -0.4704 | -16.60 | -0.0966 |
| 21 | -30.91 | 0.6886 | -30.91 | 0.6883 |
| 22 | 3.34 | -2.2606 | 3.37 | -2.2339 |
| 23 | -22.26 | -2.1602 | -22.15 | -2.0476 |
| 24 | -0.73 | 1.6688 | -0.73 | 1.6692 |
| 25 | -13.58 | 0.2157 | -13.55 | 0.2501 |
| 26 | -1.11 | -0.5130 | -1.11 | -0.5117 |
| 27 | -11.48 | 2.9211 | -11.50 | 2.9018 |
| 28 | -6.81 | 3.9939 | -7.18 | 3.6229 |
| 29 | -7.34 | -0.3372 | -6.98 | 0.0239 |
| 30 | -2.66 | 0.6356 | -2.66 | 0.6450 |
| MD | -0.10 | -0.15 | ||
| MAD | 2.14 | 2.18 | ||
| RMSD | 3.04 | 3.07 | ||