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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| PBE | PBE-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -3.00 | -4.6223 | -2.92 | -4.5373 |
| 2 | 19.32 | -2.5635 | 18.89 | -2.9905 |
| 3 | 5.37 | -1.8308 | 5.10 | -2.1028 |
| 4 | 1.09 | 0.1024 | 0.76 | -0.2306 |
| 5 | 0.37 | -0.5561 | 0.98 | 0.0519 |
| 6 | 3.58 | 0.9598 | 3.24 | 0.6208 |
| 7 | 10.51 | -0.6357 | 10.11 | -1.0407 |
| 8 | 20.02 | -2.8779 | 19.89 | -3.0139 |
| 9 | 8.89 | 1.9532 | 8.65 | 1.7142 |
| 10 | 1.52 | -2.0610 | 3.53 | -0.0500 |
| 11 | -5.32 | -7.2312 | 2.28 | 0.3658 |
| 12 | 50.90 | 3.9548 | 49.87 | 2.9188 |
| 13 | 38.79 | 2.7468 | 37.92 | 1.8828 |
| 14 | 25.03 | 0.8252 | 24.99 | 0.7862 |
| 15 | 7.67 | 0.4148 | 7.62 | 0.3568 |
| 16 | 8.39 | -2.4231 | 8.36 | -2.4511 |
| 17 | 25.69 | -1.2894 | 26.17 | -0.8144 |
| 18 | 10.50 | -0.6589 | 10.11 | -1.0479 |
| 19 | 3.76 | -0.8405 | 3.76 | -0.8385 |
| 20 | 17.07 | -3.1570 | 16.98 | -3.2500 |
| 21 | 1.11 | 0.1694 | 0.97 | 0.0324 |
| 22 | 4.64 | 1.4066 | 4.84 | 1.6116 |
| 23 | 4.93 | -0.3337 | 5.16 | -0.1017 |
| 24 | 11.47 | -1.0456 | 11.44 | -1.0766 |
| 25 | 24.56 | -1.9343 | 24.52 | -1.9683 |
| 26 | 16.81 | -1.3515 | 16.64 | -1.5175 |
| 27 | 59.24 | -4.9293 | 60.06 | -4.1083 |
| 28 | 31.03 | -0.1883 | 30.86 | -0.3553 |
| 29 | 11.51 | -0.3885 | 11.37 | -0.5315 |
| 30 | 9.28 | -0.2226 | 8.81 | -0.6946 |
| 31 | 14.51 | 0.4641 | 15.29 | 1.2421 |
| 32 | 5.40 | -1.6958 | 5.78 | -1.3168 |
| 33 | 10.75 | 5.1334 | 9.46 | 3.8434 |
| 34 | 8.55 | 1.2949 | 8.89 | 1.6269 |
| MD | -0.69 | -0.50 | ||
| MAD | 1.83 | 1.50 | ||
| RMSD | 2.48 | 1.94 | ||
| max | 5.13 | 3.84 | ||
| min | -7.23 | -4.54 | ||