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.
| SVWN | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 2.78 | -15.3581 |
| 2 | 32.17 | -51.0483 |
| 3 | 19.53 | -22.6529 |
| 4 | 19.53 | -22.6529 |
| 5 | 2.27 | -15.7337 |
| 6 | 2.27 | -15.7337 |
| 7 | 13.49 | -16.8914 |
| 8 | 32.07 | -24.9476 |
| 9 | -15.40 | -17.6683 |
| 10 | 68.39 | -37.7865 |
| 11 | -10.45 | -17.8759 |
| 12 | 37.59 | -22.5755 |
| 13 | -14.34 | -13.9983 |
| 14 | -14.34 | -13.9983 |
| 15 | 5.74 | -7.6371 |
| 16 | 5.74 | -7.6371 |
| 17 | -7.59 | -10.6874 |
| 18 | -7.59 | -10.6874 |
| 19 | 6.36 | -7.2533 |
| 20 | 6.36 | -7.2533 |
| 21 | -25.66 | -13.1192 |
| 22 | 9.88 | -10.2296 |
| 23 | -1.72 | -4.6070 |
| 24 | 21.83 | -7.7857 |
| 25 | -17.50 | -14.7162 |
| 26 | 4.00 | -13.3330 |
| 27 | 1.49 | -9.4705 |
| 28 | 47.92 | 0.7185 |
| 29 | -2.27 | -16.9595 |
| 30 | 9.34 | -1.3825 |
| 31 | -7.76 | -10.9319 |
| 32 | 26.09 | 3.4101 |
| 33 | -5.45 | -7.1680 |
| 34 | 39.34 | -2.4062 |
| 35 | -5.61 | -12.4619 |
| 36 | 33.02 | 0.0527 |
| 37 | 44.92 | -3.2433 |
| 38 | 30.82 | -2.2921 |
| 39 | -3.26 | -8.9556 |
| 40 | -10.44 | -19.1364 |
| 41 | -17.98 | -23.0788 |
| 42 | 11.07 | -10.1287 |
| 43 | -5.20 | -17.2951 |
| 44 | 4.84 | -10.4628 |
| 45 | -16.75 | -23.4517 |
| 46 | 2.27 | -17.3339 |
| 47 | -2.76 | -12.3565 |
| 48 | -2.76 | -12.3565 |
| 49 | -23.55 | -26.7495 |
| 50 | -10.84 | -23.5387 |
| 51 | -13.25 | -14.9498 |
| 52 | -10.40 | -18.2983 |
| 53 | -20.50 | -23.8974 |
| 54 | 4.91 | -14.9937 |
| 55 | -23.43 | -25.2335 |
| 56 | 25.18 | -8.2182 |
| 57 | -9.77 | -23.4698 |
| 58 | -9.12 | -17.2211 |
| 59 | -7.34 | -10.4432 |
| 60 | 9.78 | -13.4233 |
| 61 | -1.94 | -12.6385 |
| 62 | -12.62 | -25.7196 |
| 63 | -6.71 | -10.2136 |
| 64 | -0.35 | -17.6533 |
| 65 | -22.53 | -32.3297 |
| 66 | -19.03 | -29.4294 |
| 67 | -8.34 | -16.3382 |
| 68 | 2.45 | -19.9547 |
| 69 | -5.65 | -13.1534 |
| 70 | -1.26 | -19.5558 |
| 71 | -9.54 | -19.9386 |
| 72 | 3.15 | -14.2458 |
| 73 | -6.02 | -20.5224 |
| 74 | 0.28 | -17.5153 |
| 75 | 25.00 | -13.4022 |
| 76 | 25.00 | -13.4022 |
| MD | -15.22 | |
| MAD | 15.33 | |
| RMSD | 17.53 | |