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.
PWB6K | PWB6K-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -4.71 | -3.7501 | -4.16 | -3.2024 |
2 | -4.39 | -2.3563 | -4.55 | -2.5160 |
3 | 1.23 | 3.7830 | 1.55 | 4.0957 |
4 | -5.30 | -1.4213 | -5.12 | -1.2448 |
5 | -10.06 | -3.0506 | -10.09 | -3.0844 |
6 | -13.01 | -3.0505 | -12.98 | -3.0225 |
7 | -25.39 | -5.2567 | -25.84 | -5.7071 |
8 | -33.15 | -7.7841 | -33.35 | -7.9758 |
9 | -30.26 | -3.8381 | -30.26 | -3.8350 |
10 | -31.99 | -5.1422 | -32.17 | -5.3236 |
11 | -13.51 | 12.8200 | -13.17 | 13.1623 |
12 | -32.71 | -3.4811 | -32.85 | -3.6174 |
13 | -39.54 | -6.8068 | -40.04 | -7.3077 |
14 | -47.03 | -13.1244 | -47.23 | -13.3163 |
15 | -47.84 | -8.9676 | -47.85 | -8.9825 |
16 | -48.27 | -1.1871 | -48.58 | -1.5002 |
17 | -53.99 | -5.5704 | -54.09 | -5.6657 |
18 | -71.56 | -11.0893 | -71.52 | -11.0458 |
19 | -72.25 | -7.4738 | -72.29 | -7.5053 |
20 | -70.11 | -1.3862 | -70.07 | -1.3486 |
21 | -80.25 | 0.4936 | -80.20 | 0.5371 |
22 | -117.39 | -8.3293 | -117.70 | -8.6426 |
23 | -139.60 | -5.3076 | -139.60 | -5.3067 |
24 | -168.02 | -16.4537 | -168.74 | -17.1690 |
25 | -215.83 | -3.1274 | -215.82 | -3.1175 |
MD | -4.43 | -4.51 | ||
MAD | 5.80 | 5.93 | ||
RMSD | 7.07 | 7.25 |