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.
PWPB95 | PWPB95-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 312.91 | -1.9921 | 312.91 | -1.9921 |
2 | 126.16 | 2.8589 | 126.16 | 2.8589 |
3 | 208.27 | -6.6288 | 208.27 | -6.6288 |
4 | 193.90 | 3.5020 | 193.90 | 3.5020 |
5 | 260.29 | 0.6928 | 260.29 | 0.6928 |
6 | 334.19 | -1.1061 | 334.19 | -1.1061 |
7 | 315.82 | 2.0187 | 315.82 | 2.0187 |
8 | 401.44 | -0.2612 | 401.44 | -0.2612 |
9 | 119.22 | 0.7196 | 119.22 | 0.7196 |
10 | 174.20 | -2.1026 | 174.20 | -2.1026 |
11 | 135.85 | -2.1490 | 135.85 | -2.1490 |
12 | 185.27 | -2.7287 | 185.27 | -2.7287 |
13 | 238.95 | -2.9505 | 238.95 | -2.9505 |
14 | 238.23 | -0.7663 | 238.23 | -0.7663 |
15 | 298.08 | -1.0231 | 298.08 | -1.0231 |
16 | 293.64 | -2.6942 | 293.62 | -2.7179 |
17 | 233.98 | -1.7134 | 233.97 | -1.7228 |
18 | 300.83 | -0.0853 | 300.83 | -0.0853 |
19 | 289.74 | -2.9055 | 289.74 | -2.9071 |
20 | 368.67 | -2.6414 | 368.67 | -2.6415 |
21 | 252.77 | -2.6179 | 252.82 | -2.5697 |
22 | 232.45 | -1.6537 | 232.45 | -1.6537 |
23 | 225.58 | -0.7826 | 225.58 | -0.7832 |
24 | 225.82 | -2.0057 | 225.76 | -2.0611 |
25 | 238.71 | -0.5913 | 238.71 | -0.5913 |
26 | 292.76 | -1.7008 | 292.76 | -1.7010 |
27 | 260.77 | -3.8179 | 260.75 | -3.8310 |
28 | 239.84 | -3.8695 | 239.83 | -3.8810 |
29 | 323.89 | 0.9030 | 323.89 | 0.9030 |
30 | 359.68 | 0.3157 | 359.68 | 0.3157 |
31 | 277.60 | -0.1297 | 277.60 | -0.1295 |
32 | 246.48 | 3.6237 | 246.48 | 3.6238 |
33 | 214.79 | -0.9498 | 214.79 | -0.9490 |
34 | 261.68 | -3.4001 | 261.69 | -3.3977 |
35 | 289.05 | -2.6535 | 289.05 | -2.6526 |
36 | 262.05 | 0.9001 | 262.05 | 0.9003 |
MD | -1.12 | -1.12 | ||
MAD | 1.98 | 1.99 | ||
RMSD | 2.41 | 2.41 |