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.
| oTPSS | oTPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -54.10 | 10.9774 | -53.96 | 11.1167 |
| 2 | -30.67 | -4.0306 | -30.23 | -3.5908 |
| 3 | -101.94 | 1.9664 | -101.94 | 1.9692 |
| 4 | -49.34 | 3.3950 | -49.78 | 2.9595 |
| 5 | -37.16 | -4.5075 | -37.06 | -4.4120 |
| 6 | -26.31 | 0.4167 | -26.39 | 0.3442 |
| 7 | -20.97 | -0.8601 | -21.16 | -1.0547 |
| 8 | -40.13 | -3.8899 | -39.77 | -3.5300 |
| 9 | -3.84 | -7.8111 | -3.87 | -7.8366 |
| 10 | -26.74 | -7.2293 | -26.85 | -7.3447 |
| 11 | -44.46 | -4.4329 | -44.77 | -4.7417 |
| 12 | -23.03 | 3.0898 | -24.88 | 1.2359 |
| 13 | -14.42 | 0.6282 | -14.44 | 0.6089 |
| 14 | -3.15 | -0.1511 | -3.15 | -0.1497 |
| 15 | -12.94 | 3.1617 | -12.94 | 3.1572 |
| 16 | 1.47 | 4.6676 | 1.44 | 4.6429 |
| 17 | -14.41 | -1.5059 | -14.39 | -1.4857 |
| 18 | -11.21 | -1.7052 | -11.19 | -1.6935 |
| 19 | -1.68 | 4.5165 | -1.71 | 4.4932 |
| 20 | -19.40 | -2.9049 | -19.05 | -2.5496 |
| 21 | -31.25 | 0.3493 | -31.25 | 0.3490 |
| 22 | 0.55 | -5.0528 | 0.57 | -5.0284 |
| 23 | -24.25 | -4.1532 | -24.15 | -4.0500 |
| 24 | -2.01 | 0.3852 | -2.01 | 0.3855 |
| 25 | -15.49 | -1.6947 | -15.46 | -1.6633 |
| 26 | -1.14 | -0.5363 | -1.14 | -0.5352 |
| 27 | -10.06 | 4.3394 | -10.08 | 4.3218 |
| 28 | -5.06 | 5.7384 | -5.41 | 5.3856 |
| 29 | -8.20 | -1.1997 | -7.86 | -0.8560 |
| 30 | -3.20 | 0.0993 | -3.19 | 0.1078 |
| MD | -0.26 | -0.31 | ||
| MAD | 3.18 | 3.05 | ||
| RMSD | 4.07 | 3.99 | ||