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.
TPSSh | TPSSh-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 0.11 | 1.0688 | 1.71 | 2.6691 |
2 | 0.64 | 2.6717 | 0.25 | 2.2766 |
3 | 1.32 | 3.8734 | 2.21 | 4.7580 |
4 | -6.21 | -2.3326 | -5.76 | -1.8843 |
5 | -17.69 | -10.6792 | -17.77 | -10.7581 |
6 | -10.73 | -0.7660 | -10.68 | -0.7182 |
7 | -24.29 | -4.1550 | -25.53 | -5.4042 |
8 | -34.58 | -9.2101 | -35.10 | -9.7287 |
9 | -26.93 | -0.5128 | -26.93 | -0.5058 |
10 | -29.05 | -2.1987 | -29.47 | -2.6240 |
11 | -15.83 | 10.4956 | -15.05 | 11.2801 |
12 | -27.14 | 2.0917 | -27.48 | 1.7466 |
13 | -35.31 | -2.5800 | -36.67 | -3.9371 |
14 | -40.01 | -6.0994 | -40.49 | -6.5758 |
15 | -36.29 | 2.5839 | -36.32 | 2.5486 |
16 | -41.59 | 5.4855 | -42.32 | 4.7597 |
17 | -51.23 | -2.8065 | -51.49 | -3.0691 |
18 | -50.76 | 9.7084 | -50.66 | 9.8103 |
19 | -63.26 | 1.5188 | -63.34 | 1.4443 |
20 | -57.41 | 11.3061 | -57.33 | 11.3940 |
21 | -65.11 | 15.6330 | -65.01 | 15.7345 |
22 | -112.46 | -3.3979 | -113.32 | -4.2618 |
23 | -122.86 | 11.4313 | -122.86 | 11.4333 |
24 | -161.21 | -9.6415 | -163.38 | -11.8079 |
25 | -203.88 | 8.8159 | -203.86 | 8.8385 |
MD | 1.29 | 1.10 | ||
MAD | 5.64 | 6.00 | ||
RMSD | 7.03 | 7.36 |