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.
SPW92 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | -29.32 | 35.7570 |
2 | -18.45 | 8.1950 |
3 | -83.66 | 20.2499 |
4 | -48.04 | 4.7049 |
5 | -35.55 | -2.9025 |
6 | -23.56 | 3.1725 |
7 | -21.47 | -1.3590 |
8 | -46.39 | -10.1531 |
9 | -11.46 | -15.4306 |
10 | -33.68 | -14.1667 |
11 | -44.62 | -4.5880 |
12 | -38.59 | -12.4724 |
13 | -14.09 | 0.9569 |
14 | 7.29 | 10.2910 |
15 | -29.12 | -13.0156 |
16 | -10.16 | -6.9560 |
17 | -18.96 | -6.0596 |
18 | -12.69 | -3.1888 |
19 | -2.87 | 3.3350 |
20 | -25.36 | -8.8588 |
21 | -48.66 | -17.0608 |
22 | -0.62 | -6.2249 |
23 | -16.97 | 3.1295 |
24 | 10.78 | 13.1809 |
25 | -6.23 | 7.5687 |
26 | -3.49 | -2.8899 |
27 | -10.78 | 3.6235 |
28 | -4.38 | 6.4227 |
29 | -12.67 | -5.6701 |
30 | -6.27 | -2.9708 |
MD | -0.45 | |
MAD | 8.49 | |
RMSD | 11.03 |