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.
SSB | SSB-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 318.36 | 3.4585 | 318.36 | 3.4585 |
2 | 132.07 | 8.7694 | 132.07 | 8.7694 |
3 | 211.47 | -3.4308 | 211.47 | -3.4308 |
4 | 200.27 | 9.8719 | 200.27 | 9.8719 |
5 | 268.55 | 8.9453 | 268.55 | 8.9453 |
6 | 344.24 | 8.9395 | 344.24 | 8.9395 |
7 | 320.04 | 6.2392 | 320.04 | 6.2392 |
8 | 404.16 | 2.4598 | 404.16 | 2.4598 |
9 | 126.38 | 7.8843 | 126.38 | 7.8843 |
10 | 178.88 | 2.5761 | 178.88 | 2.5761 |
11 | 142.79 | 4.7914 | 142.79 | 4.7914 |
12 | 193.22 | 5.2248 | 193.22 | 5.2248 |
13 | 248.23 | 6.3281 | 248.23 | 6.3281 |
14 | 240.21 | 1.2110 | 240.21 | 1.2110 |
15 | 300.91 | 1.8103 | 300.91 | 1.8103 |
16 | 292.81 | -3.5256 | 292.79 | -3.5514 |
17 | 238.90 | 3.2104 | 238.89 | 3.2004 |
18 | 304.31 | 3.3884 | 304.31 | 3.3884 |
19 | 293.98 | 1.3290 | 293.98 | 1.3273 |
20 | 372.83 | 1.5208 | 372.83 | 1.5206 |
21 | 250.36 | -5.0232 | 250.40 | -4.9839 |
22 | 241.91 | 7.8050 | 241.91 | 7.8050 |
23 | 234.59 | 8.2255 | 234.59 | 8.2248 |
24 | 228.17 | 0.3430 | 228.10 | 0.2772 |
25 | 240.89 | 1.5851 | 240.89 | 1.5851 |
26 | 297.02 | 2.5587 | 297.02 | 2.5585 |
27 | 262.70 | -1.8884 | 262.69 | -1.8999 |
28 | 242.21 | -1.5031 | 242.19 | -1.5217 |
29 | 320.55 | -2.4330 | 320.55 | -2.4330 |
30 | 355.92 | -3.4465 | 355.92 | -3.4465 |
31 | 283.68 | 5.9573 | 283.68 | 5.9575 |
32 | 248.66 | 5.8048 | 248.66 | 5.8048 |
33 | 221.95 | 6.2157 | 221.95 | 6.2165 |
34 | 259.79 | -5.2970 | 259.79 | -5.2945 |
35 | 287.31 | -4.3928 | 287.31 | -4.3920 |
36 | 261.95 | 0.7962 | 261.95 | 0.7964 |
MD | 2.68 | 2.67 | ||
MAD | 4.39 | 4.39 | ||
RMSD | 5.13 | 5.13 |