All results were obtained with the aug-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.
revPBE | revPBE-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 35.33 | 6.1287 | 35.33 | 6.1287 |
2 | 38.81 | 5.1124 | 38.81 | 5.1124 |
3 | 81.55 | 3.1508 | 81.55 | 3.1508 |
4 | 34.00 | 1.9034 | 34.00 | 1.9034 |
5 | 20.39 | 3.0903 | 20.39 | 3.0903 |
6 | 48.84 | 0.8386 | 48.84 | 0.8386 |
7 | 82.76 | -0.7432 | 82.76 | -0.7432 |
8 | 34.02 | 6.1173 | 34.02 | 6.1175 |
9 | 15.75 | 2.3537 | 15.69 | 2.2850 |
10 | 1.74 | 0.5407 | 1.67 | 0.4652 |
11 | 11.82 | 3.5233 | 11.82 | 3.5233 |
12 | 17.74 | 0.9372 | 17.74 | 0.9352 |
13 | 42.98 | 1.2755 | 42.98 | 1.2755 |
14 | 31.50 | 2.1967 | 31.50 | 2.1972 |
15 | 28.41 | 3.3055 | 28.42 | 3.3210 |
16 | 29.99 | -1.4082 | 29.98 | -1.4154 |
17 | 23.93 | 0.4273 | 23.93 | 0.4274 |
18 | 27.75 | -1.0511 | 27.76 | -1.0434 |
19 | 52.20 | -1.9994 | 52.20 | -1.9993 |
20 | 8.36 | -1.1362 | 8.37 | -1.1338 |
21 | 5.54 | 5.7443 | 5.55 | 5.7460 |
22 | 85.16 | -4.3441 | 85.16 | -4.3440 |
23 | 28.11 | 3.2135 | 28.12 | 3.2155 |
24 | 35.01 | -2.9903 | 35.02 | -2.9816 |
25 | 60.01 | 5.3139 | 60.32 | 5.6210 |
MD | 1.66 | 1.67 | ||
MAD | 2.75 | 2.76 | ||
RMSD | 3.29 | 3.30 |