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. J. Chem. Theory Comput. 2011, 7, 291-309.
PWPB95 | PWPB95-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 26.39 | -2.8094 | 26.39 | -2.8094 |
2 | 31.38 | -2.3151 | 31.38 | -2.3151 |
3 | 75.83 | -2.5726 | 75.83 | -2.5726 |
4 | 29.19 | -2.9118 | 29.19 | -2.9118 |
5 | 17.42 | 0.1235 | 17.42 | 0.1235 |
6 | 47.25 | -0.7510 | 47.25 | -0.7510 |
7 | 82.11 | -1.3882 | 82.11 | -1.3882 |
8 | 26.08 | -1.8220 | 26.08 | -1.8220 |
9 | 12.41 | -0.9876 | 12.40 | -0.9978 |
10 | -1.10 | -2.3016 | -1.11 | -2.3123 |
11 | 5.65 | -2.6549 | 5.65 | -2.6549 |
12 | 14.54 | -2.2600 | 14.54 | -2.2603 |
13 | 38.98 | -2.7218 | 38.98 | -2.7218 |
14 | 26.59 | -2.7120 | 26.59 | -2.7119 |
15 | 23.23 | -1.8652 | 23.24 | -1.8612 |
16 | 29.79 | -1.6117 | 29.77 | -1.6295 |
17 | 22.20 | -1.3022 | 22.20 | -1.3022 |
18 | 27.07 | -1.7278 | 27.07 | -1.7265 |
19 | 51.78 | -2.4185 | 51.78 | -2.4185 |
20 | 8.12 | -1.3793 | 8.12 | -1.3790 |
21 | -5.43 | -5.2344 | -5.43 | -5.2341 |
22 | 89.78 | 0.2800 | 89.78 | 0.2800 |
23 | 23.15 | -1.7510 | 23.15 | -1.7507 |
24 | 35.78 | -2.2183 | 35.78 | -2.2165 |
25 | 55.09 | 0.3885 | 55.15 | 0.4528 |
MD | -1.88 | -1.88 | ||
MAD | 1.94 | 1.94 | ||
RMSD | 2.20 | 2.21 |