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 | -16.41 | -1.2108 | -16.17 | -0.9730 |
| 2 | -2.08 | -3.9766 | -1.79 | -3.6933 |
| 3 | 5.32 | -1.4836 | 5.52 | -1.2840 |
| 4 | -2.52 | -9.5195 | -1.97 | -8.9695 |
| 5 | -1.09 | -1.1872 | -0.73 | -0.8322 |
| 6 | 0.28 | -1.1235 | 0.59 | -0.8117 |
| 7 | -4.31 | -1.1122 | -4.03 | -0.8280 |
| 8 | -2.37 | -1.0747 | -2.16 | -0.8565 |
| 9 | -3.18 | -1.3808 | -2.95 | -1.1482 |
| 10 | -19.34 | -1.8411 | -19.17 | -1.6703 |
| 11 | -11.39 | -1.3923 | -11.22 | -1.2171 |
| 12 | -10.32 | -1.7220 | -10.22 | -1.6223 |
| 13 | -7.41 | -1.1126 | -7.20 | -0.9043 |
| 14 | -7.54 | -1.2405 | -7.33 | -1.0290 |
| 15 | -7.76 | -1.1604 | -7.52 | -0.9201 |
| 16 | -7.58 | -1.1807 | -7.35 | -0.9508 |
| 17 | -4.20 | -1.1965 | -3.90 | -0.9025 |
| 18 | -5.10 | -1.2004 | -5.02 | -1.1200 |
| 19 | -13.92 | -1.9226 | -13.78 | -1.7764 |
| 20 | 3.56 | -1.1370 | 3.75 | -0.9523 |
| 21 | -14.60 | -2.0024 | -14.36 | -1.7613 |
| 22 | -12.78 | -1.6750 | -12.61 | -1.5098 |
| 23 | -11.02 | -2.4224 | -10.81 | -2.2100 |
| 24 | -14.80 | -1.9967 | -14.43 | -1.6295 |
| 25 | -4.93 | -1.6265 | -4.68 | -1.3794 |
| 26 | -5.34 | -1.4438 | -5.08 | -1.1750 |
| 27 | -4.38 | -1.6764 | -4.18 | -1.4816 |
| 28 | -7.53 | -1.6330 | -7.29 | -1.3923 |
| 29 | -8.13 | -1.9336 | -7.81 | -1.6118 |
| 30 | -5.79 | -1.5950 | -5.69 | -1.4917 |
| 31 | 0.08 | -0.6229 | 0.16 | -0.5402 |
| 32 | -12.56 | -1.7642 | -12.40 | -1.6026 |
| 33 | -10.26 | -1.8574 | -10.09 | -1.6860 |
| 34 | 1.45 | -1.2550 | 1.58 | -1.1163 |
| 35 | -11.09 | -1.6945 | -10.99 | -1.5867 |
| 36 | -1.31 | -1.3081 | -1.01 | -1.0063 |
| 37 | -4.72 | -1.8197 | -4.44 | -1.5388 |
| 38 | -27.09 | -4.5915 | -26.85 | -4.3482 |
| 39 | -28.16 | -4.0555 | -27.80 | -3.7036 |
| 40 | -29.90 | -4.4976 | -29.53 | -4.1258 |
| 41 | -15.50 | -2.4047 | -15.40 | -2.3008 |
| 42 | -10.10 | -3.7047 | -9.42 | -3.0161 |
| 43 | -3.45 | -1.1476 | -3.02 | -0.7162 |
| MD | -2.00 | -1.75 | ||
| MAD | 2.00 | 1.75 | ||
| RMSD | 2.49 | 2.26 | ||