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 | 10.36 | -7.7836 | 10.14 | -7.9996 |
| 2 | 58.84 | -24.3765 | 58.60 | -24.6215 |
| 3 | 29.20 | -12.9758 | 29.00 | -13.1818 |
| 4 | 29.20 | -12.9758 | 29.00 | -13.1818 |
| 5 | 10.38 | -7.6244 | 10.32 | -7.6754 |
| 6 | 10.38 | -7.6244 | 10.32 | -7.6754 |
| 7 | 18.48 | -11.8985 | 18.01 | -12.3685 |
| 8 | 44.62 | -12.3983 | 44.10 | -12.9213 |
| 9 | -8.87 | -11.1425 | -8.97 | -11.2365 |
| 10 | 83.74 | -22.4415 | 83.64 | -22.5365 |
| 11 | -3.92 | -11.3545 | -4.92 | -12.3505 |
| 12 | 42.93 | -17.2385 | 41.99 | -18.1825 |
| 13 | -8.87 | -8.5279 | -9.35 | -9.0079 |
| 14 | -8.87 | -8.5279 | -9.35 | -9.0079 |
| 15 | 6.44 | -6.9364 | 6.80 | -6.5804 |
| 16 | 6.44 | -6.9364 | 6.80 | -6.5804 |
| 17 | -3.73 | -6.8268 | -4.57 | -7.6738 |
| 18 | -3.73 | -6.8268 | -4.57 | -7.6738 |
| 19 | 6.66 | -6.9498 | 6.89 | -6.7188 |
| 20 | 6.66 | -6.9498 | 6.89 | -6.7188 |
| 21 | -20.54 | -7.9997 | -21.16 | -8.6197 |
| 22 | 13.60 | -6.5061 | 12.94 | -7.1671 |
| 23 | -1.54 | -4.4328 | -1.34 | -4.2318 |
| 24 | 22.15 | -7.4706 | 22.52 | -7.0996 |
| 25 | -12.00 | -9.2202 | -12.99 | -10.2132 |
| 26 | 8.76 | -8.5681 | 8.19 | -9.1391 |
| 27 | 2.18 | -8.7834 | 1.95 | -9.0064 |
| 28 | 42.59 | -4.6128 | 42.52 | -4.6798 |
| 29 | 5.56 | -9.1321 | 5.49 | -9.2001 |
| 30 | 9.22 | -1.5029 | 9.17 | -1.5549 |
| 31 | -1.48 | -4.6454 | -1.67 | -4.8444 |
| 32 | 24.41 | 1.7263 | 24.24 | 1.5623 |
| 33 | -0.05 | -1.7706 | -0.79 | -2.5116 |
| 34 | 40.88 | -0.8652 | 40.45 | -1.3002 |
| 35 | 4.03 | -2.8211 | 1.82 | -5.0301 |
| 36 | 28.01 | -4.9575 | 27.56 | -5.4125 |
| 37 | 45.90 | -2.2597 | 45.97 | -2.1867 |
| 38 | 30.90 | -2.2103 | 30.95 | -2.1643 |
| 39 | -0.73 | -6.4343 | -0.79 | -6.4863 |
| 40 | 1.91 | -6.7936 | 1.85 | -6.8466 |
| 41 | -2.70 | -7.7988 | -2.97 | -8.0708 |
| 42 | 12.00 | -9.2033 | 11.74 | -9.4643 |
| 43 | 6.99 | -5.1130 | 6.35 | -5.7450 |
| 44 | 8.36 | -6.9426 | 7.78 | -7.5226 |
| 45 | -2.30 | -8.9959 | -3.13 | -9.8279 |
| 46 | 11.03 | -8.5709 | 10.16 | -9.4439 |
| 47 | 3.90 | -5.6968 | 3.82 | -5.7768 |
| 48 | 3.90 | -5.6968 | 3.82 | -5.7768 |
| 49 | -8.63 | -11.8272 | -9.46 | -12.6642 |
| 50 | 1.97 | -10.7287 | 1.10 | -11.5977 |
| 51 | -3.30 | -5.0044 | -4.23 | -5.9264 |
| 52 | 0.71 | -7.1933 | -0.16 | -8.0643 |
| 53 | -5.57 | -8.9741 | -6.56 | -9.9641 |
| 54 | 12.81 | -7.0884 | 11.35 | -8.5474 |
| 55 | -9.55 | -11.3519 | -9.66 | -11.4609 |
| 56 | 22.45 | -10.9458 | 22.35 | -11.0538 |
| 57 | 2.67 | -11.0265 | 2.12 | -11.5805 |
| 58 | 1.81 | -6.2864 | 1.21 | -6.8914 |
| 59 | -1.78 | -4.8792 | -2.09 | -5.1942 |
| 60 | 21.81 | -1.3866 | 21.11 | -2.0866 |
| 61 | 2.80 | -7.8956 | 2.76 | -7.9436 |
| 62 | 2.29 | -10.8061 | 2.24 | -10.8551 |
| 63 | -1.22 | -4.7243 | -1.43 | -4.9293 |
| 64 | 13.42 | -3.8792 | 13.10 | -4.1992 |
| 65 | -6.97 | -16.7664 | -7.00 | -16.8004 |
| 66 | -3.82 | -14.2152 | -3.85 | -14.2492 |
| 67 | 3.12 | -4.8805 | 2.05 | -5.9505 |
| 68 | 13.29 | -9.1079 | 12.26 | -10.1449 |
| 69 | 5.36 | -2.1409 | 3.76 | -3.7419 |
| 70 | 10.47 | -7.8289 | 9.33 | -8.9689 |
| 71 | 4.62 | -5.7794 | 3.14 | -7.2614 |
| 72 | 12.41 | -4.9922 | 10.49 | -6.9112 |
| 73 | 7.39 | -7.1069 | 6.13 | -8.3739 |
| 74 | 10.12 | -7.6803 | 8.84 | -8.9563 |
| 75 | 33.43 | -4.9677 | 33.03 | -5.3737 |
| 76 | 33.43 | -4.9677 | 33.03 | -5.3737 |
| MD | -7.76 | -8.25 | ||
| MAD | 7.81 | 8.29 | ||
| RMSD | 8.88 | 9.30 | ||
| max | 1.73 | 1.56 | ||
| min | -24.38 | -24.62 | ||