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 | 1.87 | 0.5792 |
2 | 4.14 | 1.7227 |
3 | 2.30 | 0.8955 |
4 | 1.44 | 0.5939 |
5 | 1.85 | 0.6919 |
6 | 2.67 | 1.2507 |
7 | 1.32 | 0.6311 |
8 | 1.80 | 0.4825 |
9 | 1.13 | 0.4469 |
10 | 1.05 | 0.6122 |
11 | 1.27 | 0.4726 |
12 | 1.53 | 0.4928 |
13 | 2.15 | 0.8590 |
14 | 1.27 | 0.5718 |
15 | 2.28 | 0.9783 |
16 | 3.25 | 1.5546 |
17 | 2.18 | 1.0376 |
18 | 4.26 | 2.0649 |
19 | 4.13 | 2.0642 |
20 | 3.65 | 2.0117 |
21 | 4.94 | 2.1356 |
22 | 1.20 | 0.6180 |
23 | 1.45 | 0.7652 |
24 | 0.86 | 0.3584 |
25 | 2.21 | 0.9706 |
26 | 2.09 | 0.8513 |
27 | 1.79 | 0.9533 |
28 | 5.94 | 2.6483 |
MD | 1.05 | |
MAD | 1.05 | |
RMSD | 1.22 |