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. J. Chem. Theory Comput. 2011, 7, 291-309.
DSD-BLYP | DSD-BLYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 32.62 | -7.9734 | 35.67 | -4.9157 |
2 | 9.41 | -2.2721 | 9.30 | -2.3784 |
3 | 30.62 | -4.3232 | 31.16 | -3.7783 |
4 | 25.46 | -0.4309 | 25.65 | -0.2408 |
5 | 14.51 | -4.2751 | 16.12 | -2.6652 |
6 | 33.94 | 15.6352 | 30.95 | 12.6526 |
7 | 20.93 | -1.3814 | 21.82 | -0.4860 |
8 | 5.79 | -2.1230 | 6.03 | -1.8807 |
9 | 35.70 | -2.4335 | 36.09 | -2.0388 |
10 | 0.53 | -0.4325 | 0.58 | -0.3834 |
11 | 33.54 | -1.5442 | 33.77 | -1.3149 |
12 | 4.73 | -0.4728 | 4.98 | -0.2197 |
13 | -1.02 | -4.8881 | -0.53 | -4.3977 |
14 | 24.45 | 1.8621 | 24.22 | 1.6339 |
15 | 6.41 | -4.6598 | 6.80 | -4.2690 |
16 | 21.27 | -4.8115 | 22.22 | -3.8583 |
17 | 18.49 | 1.4702 | 18.17 | 1.1484 |
18 | 5.04 | 0.5238 | 4.73 | 0.2087 |
19 | 5.79 | -7.5949 | 6.58 | -6.7994 |
20 | -7.28 | -7.7644 | -5.34 | -5.8228 |
21 | 20.89 | -6.7204 | 21.42 | -6.1886 |
22 | 14.93 | -1.1231 | 15.53 | -0.5212 |
MD | -2.08 | -1.66 | ||
MAD | 3.85 | 3.08 | ||
RMSD | 5.24 | 4.24 |