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.
| oPBE | oPBE-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -1.19 | -0.2325 | 0.52 | 1.4825 |
| 2 | 1.88 | 3.9082 | 1.61 | 3.6402 |
| 3 | 1.11 | 3.6592 | 1.86 | 4.4082 |
| 4 | -3.16 | 0.7243 | -2.56 | 1.3173 |
| 5 | -16.88 | -9.8711 | -16.90 | -9.8911 |
| 6 | -8.34 | 1.6217 | -8.47 | 1.4947 |
| 7 | -21.52 | -1.3857 | -23.00 | -2.8727 |
| 8 | -30.18 | -4.8074 | -30.73 | -5.3604 |
| 9 | -26.29 | 0.1343 | -26.28 | 0.1373 |
| 10 | -24.85 | 1.9984 | -25.06 | 1.7894 |
| 11 | -17.90 | 8.4274 | -17.38 | 8.9494 |
| 12 | -25.66 | 3.5655 | -26.23 | 2.9965 |
| 13 | -31.50 | 1.2272 | -33.41 | -0.6838 |
| 14 | -31.92 | 1.9878 | -32.89 | 1.0198 |
| 15 | -39.07 | -0.2013 | -39.20 | -0.3283 |
| 16 | -41.02 | 6.0588 | -41.14 | 5.9388 |
| 17 | -49.07 | -0.6539 | -49.56 | -1.1419 |
| 18 | -52.00 | 8.4721 | -52.07 | 8.3951 |
| 19 | -63.76 | 1.0205 | -64.07 | 0.7075 |
| 20 | -58.03 | 10.6944 | -57.99 | 10.7254 |
| 21 | -63.06 | 17.6790 | -63.04 | 17.6960 |
| 22 | -110.16 | -1.0984 | -111.43 | -2.3674 |
| 23 | -124.70 | 9.5872 | -124.70 | 9.5872 |
| 24 | -153.94 | -2.3671 | -156.63 | -5.0581 |
| 25 | -203.66 | 9.0397 | -202.81 | 9.8897 |
| MD | 2.77 | 2.50 | ||
| MAD | 4.42 | 4.72 | ||
| RMSD | 6.21 | 6.40 | ||
| max | 17.68 | 17.70 | ||
| min | -9.87 | -9.89 | ||