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 | -3.31 | -4.9339 |
2 | 17.09 | -4.7885 |
3 | 2.23 | -4.9725 |
4 | 0.78 | -0.2086 |
5 | 0.97 | 0.0392 |
6 | 4.05 | 1.4341 |
7 | 6.18 | -4.9674 |
8 | 22.84 | -0.0640 |
9 | 9.35 | 2.4091 |
10 | 4.00 | 0.4195 |
11 | 2.90 | 0.9856 |
12 | 46.71 | -0.2385 |
13 | 39.23 | 3.1928 |
14 | 24.77 | 0.5735 |
15 | 7.61 | 0.3511 |
16 | 5.31 | -5.4958 |
17 | 26.53 | -0.4501 |
18 | 12.01 | 0.8483 |
19 | 3.83 | -0.7707 |
20 | 18.03 | -2.2024 |
21 | 1.32 | 0.3777 |
22 | 7.30 | 4.0697 |
23 | 4.82 | -0.4436 |
24 | 11.95 | -0.5679 |
25 | 22.02 | -4.4709 |
26 | 18.10 | -0.0631 |
27 | 64.07 | -0.1007 |
28 | 27.59 | -3.6309 |
29 | 15.49 | 3.5895 |
30 | 8.92 | -0.5847 |
31 | 18.96 | 4.9053 |
32 | 14.45 | 7.3508 |
33 | 9.11 | 3.4928 |
34 | 11.02 | 3.7558 |
MD | -0.03 | |
MAD | 2.26 | |
RMSD | 3.07 |