All results were obtained with the aug-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 | 8.03 | 3.0178 |
2 | 26.06 | 10.2644 |
3 | 45.50 | 18.0956 |
4 | 59.60 | 23.7047 |
5 | 75.38 | 29.3792 |
6 | 75.34 | 29.5361 |
7 | 74.99 | 29.6914 |
8 | 73.14 | 28.8411 |
9 | 119.03 | 46.4253 |
10 | 119.03 | 46.4272 |
11 | 325.63 | 125.5252 |
12 | 334.43 | 121.8270 |
13 | 335.39 | 120.3915 |
14 | 338.49 | 120.5950 |
15 | 43.93 | 10.4313 |
16 | 72.34 | 15.4415 |
17 | 95.51 | 19.0112 |
18 | 155.73 | 37.9265 |
19 | 149.76 | 34.8624 |
20 | 37.03 | 10.4287 |
21 | 63.92 | 15.5195 |
22 | 87.06 | 19.4578 |
23 | 107.40 | 22.5984 |
24 | 112.82 | 28.0162 |
25 | 133.59 | 32.8937 |
26 | 155.71 | 40.0099 |
27 | 8.20 | -20.3048 |
MD | 37.78 | |
MAD | 39.28 | |
RMSD | 53.36 |