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 | 37.53 | 2.1896 | 37.47 | 2.1302 |
2 | 26.70 | -4.2228 | 26.22 | -4.7038 |
3 | 23.05 | -5.2498 | 23.00 | -5.3035 |
4 | 32.89 | -6.6670 | 32.73 | -6.8337 |
5 | 20.67 | -7.5125 | 20.77 | -7.4051 |
6 | 30.81 | -4.8286 | 29.98 | -5.6617 |
7 | 19.30 | -2.8350 | 16.62 | -5.5201 |
8 | 16.95 | -1.3150 | 14.09 | -4.1705 |
9 | 15.22 | 5.4247 | 10.92 | 1.1230 |
10 | 28.02 | 4.4740 | 27.95 | 4.3996 |
11 | 25.31 | -0.9892 | 24.10 | -2.2003 |
12 | 18.50 | 0.3992 | 17.14 | -0.9613 |
13 | 13.32 | 1.1179 | 11.66 | -0.5378 |
14 | 10.00 | -1.1013 | 8.48 | -2.6205 |
15 | 6.83 | 1.5340 | 5.19 | -0.1069 |
16 | 5.81 | 1.8122 | 3.98 | -0.0218 |
17 | 12.74 | 1.2409 | 10.80 | -0.6969 |
18 | 6.32 | 2.3245 | 4.18 | 0.1838 |
19 | 1.85 | 3.2515 | -0.44 | 0.9596 |
20 | 16.61 | 1.6281 | 13.77 | -1.2107 |
21 | 14.06 | 0.5283 | 11.32 | -2.2049 |
22 | 21.37 | 1.5600 | 18.90 | -0.9077 |
23 | 26.85 | 1.4985 | 24.23 | -1.1293 |
24 | 21.34 | 3.2382 | 18.73 | 0.6286 |
25 | 21.17 | 2.9767 | 18.33 | 0.1390 |
26 | 31.72 | 3.6486 | 28.96 | 0.8844 |
MD | 0.16 | -1.61 | ||
MAD | 2.83 | 2.41 | ||
RMSD | 3.40 | 3.29 |