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 | 300.37 | -14.5346 |
2 | 126.20 | 2.8954 |
3 | 208.21 | -6.6886 |
4 | 199.23 | 8.8264 |
5 | 269.38 | 9.7799 |
6 | 345.67 | 10.3663 |
7 | 322.67 | 8.8688 |
8 | 413.83 | 12.1263 |
9 | 123.57 | 5.0722 |
10 | 178.11 | 1.8121 |
11 | 139.19 | 1.1858 |
12 | 189.70 | 1.7015 |
13 | 243.63 | 1.7293 |
14 | 243.77 | 4.7681 |
15 | 304.44 | 5.3411 |
16 | 289.14 | -7.2039 |
17 | 241.82 | 6.1325 |
18 | 310.96 | 10.0396 |
19 | 299.41 | 6.7597 |
20 | 380.73 | 9.4146 |
21 | 251.92 | -3.4630 |
22 | 237.02 | 2.9164 |
23 | 229.99 | 3.6255 |
24 | 230.07 | 2.2454 |
25 | 244.03 | 4.7268 |
26 | 298.15 | 3.6942 |
27 | 268.00 | 3.4166 |
28 | 245.71 | 1.9979 |
29 | 324.48 | 1.4890 |
30 | 359.65 | 0.2856 |
31 | 283.95 | 6.2207 |
32 | 247.22 | 4.3690 |
33 | 217.67 | 1.9307 |
34 | 259.33 | -5.7530 |
35 | 287.94 | -3.7629 |
36 | 262.81 | 1.6554 |
MD | 2.89 | |
MAD | 5.19 | |
RMSD | 6.21 |