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.
| PBE0 | PBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 14.15 | -3.9898 | 13.95 | -4.1891 |
| 2 | 69.06 | -14.1646 | 68.78 | -14.4427 |
| 3 | 35.00 | -7.1751 | 34.95 | -7.2265 |
| 4 | 35.00 | -7.1751 | 34.95 | -7.2265 |
| 5 | 13.54 | -4.4581 | 13.50 | -4.5009 |
| 6 | 13.54 | -4.4581 | 13.50 | -4.5009 |
| 7 | 25.95 | -4.4344 | 25.62 | -4.7590 |
| 8 | 50.22 | -6.8040 | 49.64 | -7.3767 |
| 9 | -4.00 | -6.2745 | -4.12 | -6.3943 |
| 10 | 97.87 | -8.3054 | 97.75 | -8.4268 |
| 11 | 1.99 | -5.4450 | 1.20 | -6.2316 |
| 12 | 53.31 | -6.8583 | 52.77 | -7.3992 |
| 13 | -4.31 | -3.9682 | -4.86 | -4.5198 |
| 14 | -4.31 | -3.9682 | -4.86 | -4.5198 |
| 15 | 11.03 | -2.3515 | 11.16 | -2.2161 |
| 16 | 11.03 | -2.3515 | 11.16 | -2.2161 |
| 17 | 0.31 | -2.7948 | -0.59 | -3.6906 |
| 18 | 0.31 | -2.7948 | -0.59 | -3.6906 |
| 19 | 10.93 | -2.6767 | 10.92 | -2.6880 |
| 20 | 10.93 | -2.6767 | 10.92 | -2.6880 |
| 21 | -17.11 | -4.5666 | -17.82 | -5.2822 |
| 22 | 19.50 | -0.6091 | 18.73 | -1.3815 |
| 23 | 1.04 | -1.8505 | 1.06 | -1.8252 |
| 24 | 28.60 | -1.0234 | 28.63 | -0.9936 |
| 25 | -7.49 | -4.7128 | -8.21 | -5.4255 |
| 26 | 14.67 | -2.6639 | 14.05 | -3.2830 |
| 27 | 7.30 | -3.6558 | 7.30 | -3.6628 |
| 28 | 49.36 | 2.1552 | 49.15 | 1.9486 |
| 29 | 8.61 | -6.0816 | 8.55 | -6.1427 |
| 30 | 11.57 | 0.8525 | 11.53 | 0.8057 |
| 31 | 0.28 | -2.8867 | 0.06 | -3.1116 |
| 32 | 25.29 | 2.6067 | 25.13 | 2.4469 |
| 33 | 0.71 | -1.0077 | 0.32 | -1.3990 |
| 34 | 44.19 | 2.4406 | 43.95 | 2.2016 |
| 35 | 4.19 | -2.6639 | 2.97 | -3.8807 |
| 36 | 34.41 | 1.4386 | 34.17 | 1.2049 |
| 37 | 46.39 | -1.7669 | 46.44 | -1.7204 |
| 38 | 32.71 | -0.3981 | 32.75 | -0.3621 |
| 39 | 2.93 | -2.7702 | 2.83 | -2.8662 |
| 40 | 2.39 | -6.3129 | 2.29 | -6.4096 |
| 41 | 0.28 | -4.8152 | 0.12 | -4.9847 |
| 42 | 17.14 | -4.0619 | 16.97 | -4.2288 |
| 43 | 7.02 | -5.0767 | 6.72 | -5.3768 |
| 44 | 11.94 | -3.3627 | 11.65 | -3.6491 |
| 45 | 2.08 | -4.6207 | 1.55 | -5.1546 |
| 46 | 14.02 | -5.5814 | 13.47 | -6.1264 |
| 47 | 5.70 | -3.8954 | 5.68 | -3.9228 |
| 48 | 5.70 | -3.8954 | 5.68 | -3.9228 |
| 49 | -1.89 | -5.0931 | -2.39 | -5.5875 |
| 50 | 7.38 | -5.3180 | 6.88 | -5.8189 |
| 51 | -2.05 | -3.7545 | -2.66 | -4.3635 |
| 52 | 2.32 | -5.5831 | 1.72 | -6.1793 |
| 53 | -0.76 | -4.1581 | -1.48 | -4.8768 |
| 54 | 15.77 | -4.1284 | 14.87 | -5.0349 |
| 55 | -4.35 | -6.1520 | -4.52 | -6.3197 |
| 56 | 27.89 | -5.5063 | 27.73 | -5.6738 |
| 57 | 7.97 | -5.7272 | 7.59 | -6.1104 |
| 58 | 4.15 | -3.9513 | 3.75 | -4.3480 |
| 59 | 0.49 | -2.6082 | 0.29 | -2.8140 |
| 60 | 20.57 | -2.6282 | 20.31 | -2.8908 |
| 61 | 7.05 | -3.6461 | 6.94 | -3.7614 |
| 62 | 5.96 | -7.1360 | 5.85 | -7.2515 |
| 63 | 1.19 | -2.3073 | 0.97 | -2.5338 |
| 64 | 12.42 | -4.8756 | 12.18 | -5.1195 |
| 65 | 2.67 | -7.1310 | 2.59 | -7.2140 |
| 66 | 3.22 | -7.1837 | 3.13 | -7.2674 |
| 67 | 5.17 | -2.8258 | 4.65 | -3.3458 |
| 68 | 16.66 | -5.7369 | 16.15 | -6.2471 |
| 69 | 7.08 | -0.4184 | 6.21 | -1.2903 |
| 70 | 13.98 | -4.3199 | 13.29 | -5.0054 |
| 71 | 7.45 | -2.9503 | 6.61 | -3.7923 |
| 72 | 14.70 | -2.6956 | 13.68 | -3.7190 |
| 73 | 10.03 | -4.4663 | 9.40 | -5.1008 |
| 74 | 12.70 | -5.1020 | 12.06 | -5.7412 |
| 75 | 35.67 | -2.7287 | 35.56 | -2.8408 |
| 76 | 35.67 | -2.7287 | 35.56 | -2.8408 |
| MD | -3.85 | -4.19 | ||
| MAD | 4.10 | 4.42 | ||
| RMSD | 4.63 | 4.93 | ||