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.
| SPW92 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 2.92 | -15.2217 |
| 2 | 32.24 | -50.9787 |
| 3 | 19.68 | -22.4957 |
| 4 | 19.68 | -22.4957 |
| 5 | 2.44 | -15.5618 |
| 6 | 2.44 | -15.5618 |
| 7 | 13.61 | -16.7740 |
| 8 | 32.05 | -24.9690 |
| 9 | -15.29 | -17.5607 |
| 10 | 68.37 | -37.8106 |
| 11 | -10.50 | -17.9268 |
| 12 | 37.54 | -22.6317 |
| 13 | -14.35 | -14.0111 |
| 14 | -14.35 | -14.0111 |
| 15 | 5.73 | -7.6470 |
| 16 | 5.73 | -7.6470 |
| 17 | -7.61 | -10.7117 |
| 18 | -7.61 | -10.7117 |
| 19 | 6.34 | -7.2733 |
| 20 | 6.34 | -7.2733 |
| 21 | -25.68 | -13.1418 |
| 22 | 9.87 | -10.2393 |
| 23 | -1.73 | -4.6214 |
| 24 | 21.83 | -7.7939 |
| 25 | -17.50 | -14.7218 |
| 26 | 3.97 | -13.3629 |
| 27 | 1.49 | -9.4749 |
| 28 | 47.88 | 0.6782 |
| 29 | -2.12 | -16.8083 |
| 30 | 9.34 | -1.3776 |
| 31 | -7.61 | -10.7805 |
| 32 | 26.07 | 3.3863 |
| 33 | -5.30 | -7.0174 |
| 34 | 39.32 | -2.4294 |
| 35 | -5.64 | -12.4937 |
| 36 | 32.95 | -0.0213 |
| 37 | 44.89 | -3.2718 |
| 38 | 30.80 | -2.3149 |
| 39 | -3.13 | -8.8268 |
| 40 | -10.42 | -19.1178 |
| 41 | -17.95 | -23.0526 |
| 42 | 11.16 | -10.0370 |
| 43 | -5.19 | -17.2940 |
| 44 | 4.96 | -10.3380 |
| 45 | -16.76 | -23.4587 |
| 46 | 2.20 | -17.3991 |
| 47 | -2.57 | -12.1709 |
| 48 | -2.57 | -12.1709 |
| 49 | -23.56 | -26.7579 |
| 50 | -10.87 | -23.5692 |
| 51 | -13.29 | -14.9902 |
| 52 | -10.43 | -18.3252 |
| 53 | -20.51 | -23.9087 |
| 54 | 4.85 | -15.0499 |
| 55 | -23.41 | -25.2135 |
| 56 | 25.25 | -8.1527 |
| 57 | -9.79 | -23.4894 |
| 58 | -9.16 | -17.2645 |
| 59 | -7.19 | -10.2903 |
| 60 | 9.78 | -13.4198 |
| 61 | -1.80 | -12.5039 |
| 62 | -12.58 | -25.6848 |
| 63 | -6.56 | -10.0643 |
| 64 | -0.33 | -17.6330 |
| 65 | -22.57 | -32.3681 |
| 66 | -19.08 | -29.4782 |
| 67 | -8.37 | -16.3742 |
| 68 | 2.40 | -19.9977 |
| 69 | -5.68 | -13.1796 |
| 70 | -1.30 | -19.6022 |
| 71 | -9.56 | -19.9638 |
| 72 | 3.11 | -14.2938 |
| 73 | -6.04 | -20.5443 |
| 74 | 0.23 | -17.5734 |
| 75 | 25.00 | -13.3998 |
| 76 | 25.00 | -13.3998 |
| MD | -15.20 | |
| MAD | 15.31 | |
| RMSD | 17.51 | |