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.
OLYP | OLYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 312.84 | -2.0594 | 312.84 | -2.0594 |
2 | 128.43 | 5.1264 | 128.43 | 5.1264 |
3 | 207.77 | -7.1336 | 207.77 | -7.1336 |
4 | 195.79 | 5.3885 | 195.79 | 5.3885 |
5 | 262.49 | 2.8905 | 262.49 | 2.8905 |
6 | 336.79 | 1.4860 | 336.79 | 1.4860 |
7 | 315.49 | 1.6863 | 315.49 | 1.6863 |
8 | 402.08 | 0.3844 | 402.08 | 0.3844 |
9 | 121.36 | 2.8586 | 121.36 | 2.8586 |
10 | 173.82 | -2.4756 | 173.82 | -2.4756 |
11 | 136.60 | -1.4045 | 136.60 | -1.4045 |
12 | 184.89 | -3.1061 | 184.89 | -3.1061 |
13 | 238.01 | -3.8946 | 238.01 | -3.8946 |
14 | 236.66 | -2.3421 | 236.66 | -2.3421 |
15 | 296.05 | -3.0490 | 296.05 | -3.0490 |
16 | 286.19 | -10.1464 | 286.20 | -10.1400 |
17 | 233.16 | -2.5281 | 232.86 | -2.8347 |
18 | 300.67 | -0.2515 | 300.67 | -0.2516 |
19 | 289.32 | -3.3288 | 289.26 | -3.3920 |
20 | 369.82 | -1.4910 | 369.81 | -1.4962 |
21 | 244.78 | -10.6105 | 245.14 | -10.2497 |
22 | 232.44 | -1.6636 | 232.44 | -1.6639 |
23 | 225.95 | -0.4194 | 225.95 | -0.4210 |
24 | 221.71 | -6.1167 | 221.88 | -5.9373 |
25 | 235.84 | -3.4555 | 235.84 | -3.4579 |
26 | 290.34 | -4.1187 | 290.33 | -4.1246 |
27 | 256.20 | -8.3831 | 256.17 | -8.4120 |
28 | 235.14 | -8.5682 | 235.00 | -8.7092 |
29 | 316.74 | -6.2474 | 316.74 | -6.2468 |
30 | 351.22 | -8.1405 | 351.22 | -8.1409 |
31 | 280.98 | 3.2555 | 280.99 | 3.2599 |
32 | 241.68 | -1.1790 | 241.68 | -1.1784 |
33 | 214.53 | -1.2052 | 214.55 | -1.1851 |
34 | 253.97 | -11.1152 | 254.03 | -11.0536 |
35 | 282.04 | -9.6636 | 282.06 | -9.6374 |
36 | 256.44 | -4.7095 | 256.45 | -4.7037 |
MD | -2.94 | -2.93 | ||
MAD | 4.22 | 4.22 | ||
RMSD | 5.23 | 5.22 |