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 | -17.70 | -2.5037 | -17.28 | -2.0787 |
| 2 | -5.15 | -7.0514 | -4.65 | -6.5464 |
| 3 | 4.13 | -2.6742 | 4.36 | -2.4442 |
| 4 | -0.57 | -7.9652 | 0.30 | -7.1012 |
| 5 | -2.21 | -2.3094 | -1.46 | -1.5634 |
| 6 | -0.80 | -2.1953 | -0.16 | -1.5583 |
| 7 | -6.15 | -2.9457 | -5.64 | -2.4367 |
| 8 | -3.39 | -2.0936 | -2.89 | -1.5916 |
| 9 | -3.66 | -1.8638 | -3.15 | -1.3478 |
| 10 | -20.11 | -2.6106 | -19.78 | -2.2756 |
| 11 | -12.30 | -2.3022 | -12.03 | -2.0302 |
| 12 | -11.76 | -3.1638 | -11.59 | -2.9948 |
| 13 | -8.50 | -2.1979 | -8.09 | -1.7919 |
| 14 | -8.82 | -2.5210 | -8.40 | -2.1050 |
| 15 | -8.96 | -2.3557 | -8.60 | -2.0017 |
| 16 | -8.66 | -2.2603 | -8.33 | -1.9293 |
| 17 | -4.94 | -1.9395 | -4.19 | -1.1935 |
| 18 | -5.55 | -1.6514 | -5.52 | -1.6194 |
| 19 | -14.75 | -2.7532 | -14.43 | -2.4262 |
| 20 | 3.47 | -1.2339 | 3.94 | -0.7579 |
| 21 | -15.76 | -3.1618 | -15.15 | -2.5498 |
| 22 | -14.35 | -3.2513 | -14.00 | -2.9033 |
| 23 | -12.96 | -4.3621 | -12.56 | -3.9591 |
| 24 | -16.25 | -3.4508 | -15.32 | -2.5168 |
| 25 | -6.05 | -2.7538 | -5.71 | -2.4138 |
| 26 | -5.95 | -2.0507 | -5.46 | -1.5557 |
| 27 | -5.04 | -2.3419 | -4.51 | -1.8109 |
| 28 | -8.43 | -2.5298 | -8.10 | -2.1988 |
| 29 | -9.37 | -3.1741 | -8.81 | -2.6131 |
| 30 | -6.02 | -1.8238 | -5.77 | -1.5678 |
| 31 | -0.40 | -1.0967 | -0.21 | -0.9147 |
| 32 | -13.71 | -2.9062 | -13.47 | -2.6652 |
| 33 | -11.74 | -3.3441 | -11.46 | -3.0591 |
| 34 | 1.15 | -1.5502 | 1.40 | -1.3032 |
| 35 | -12.01 | -2.6060 | -11.87 | -2.4700 |
| 36 | -2.78 | -2.7758 | -2.24 | -2.2438 |
| 37 | -6.04 | -3.1399 | -5.46 | -2.5639 |
| 38 | -29.16 | -6.6616 | -28.66 | -6.1636 |
| 39 | -30.16 | -6.0557 | -29.42 | -5.3227 |
| 40 | -31.81 | -6.4106 | -31.22 | -5.8226 |
| 41 | -17.08 | -3.9812 | -16.90 | -3.8042 |
| 42 | -11.50 | -5.1044 | -9.78 | -3.3754 |
| 43 | -4.25 | -1.9460 | -3.13 | -0.8300 |
| MD | -3.09 | -2.61 | ||
| MAD | 3.09 | 2.61 | ||
| RMSD | 3.47 | 3.01 | ||
| max | -1.10 | -0.76 | ||
| min | -7.97 | -7.10 | ||