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 | -17.60 | -2.4020 | -17.36 | -2.1581 |
2 | -5.55 | -7.4471 | -5.30 | -7.1982 |
3 | 2.92 | -3.8843 | 3.08 | -3.7191 |
4 | -3.80 | -10.7972 | -3.35 | -10.3526 |
5 | -2.07 | -2.1718 | -1.75 | -1.8496 |
6 | -0.68 | -2.0850 | -0.39 | -1.7920 |
7 | -5.11 | -1.9077 | -4.89 | -1.6861 |
8 | -3.32 | -2.0230 | -3.14 | -1.8365 |
9 | -3.65 | -1.8522 | -3.45 | -1.6474 |
10 | -20.26 | -2.7648 | -20.11 | -2.6057 |
11 | -12.43 | -2.4279 | -12.26 | -2.2586 |
12 | -11.81 | -3.2055 | -11.71 | -3.1099 |
13 | -8.49 | -2.1893 | -8.28 | -1.9776 |
14 | -8.82 | -2.5191 | -8.60 | -2.3000 |
15 | -9.00 | -2.4020 | -8.77 | -2.1675 |
16 | -8.68 | -2.2849 | -8.46 | -2.0593 |
17 | -4.84 | -1.8405 | -4.60 | -1.5974 |
18 | -5.92 | -2.0205 | -5.86 | -1.9611 |
19 | -14.84 | -2.8429 | -14.72 | -2.7230 |
20 | 3.27 | -1.4341 | 3.42 | -1.2829 |
21 | -15.72 | -3.1152 | -15.51 | -2.9077 |
22 | -14.64 | -3.5366 | -14.48 | -3.3762 |
23 | -12.98 | -4.3772 | -12.79 | -4.1932 |
24 | -16.03 | -3.2326 | -15.71 | -2.9118 |
25 | -6.24 | -2.9433 | -6.01 | -2.7050 |
26 | -6.23 | -2.3288 | -6.00 | -2.1040 |
27 | -4.79 | -2.0867 | -4.64 | -1.9354 |
28 | -8.60 | -2.7027 | -8.40 | -2.5046 |
29 | -9.49 | -3.2932 | -9.20 | -3.0043 |
30 | -6.15 | -1.9544 | -6.08 | -1.8768 |
31 | -0.27 | -0.9740 | -0.17 | -0.8710 |
32 | -14.35 | -3.5489 | -14.20 | -3.3957 |
33 | -12.37 | -3.9681 | -12.18 | -3.7814 |
34 | 0.64 | -2.0593 | 0.77 | -1.9343 |
35 | -12.64 | -3.2424 | -12.55 | -3.1474 |
36 | -2.94 | -2.9362 | -2.64 | -2.6356 |
37 | -6.41 | -3.5145 | -6.16 | -3.2563 |
38 | -29.58 | -7.0779 | -29.37 | -6.8652 |
39 | -30.51 | -6.4110 | -30.17 | -6.0746 |
40 | -32.12 | -6.7168 | -31.77 | -6.3702 |
41 | -17.17 | -4.0655 | -17.07 | -3.9715 |
42 | -11.44 | -5.0351 | -10.87 | -4.4709 |
43 | -4.02 | -1.7206 | -3.64 | -1.3420 |
MD | -3.29 | -3.07 | ||
MAD | 3.29 | 3.07 | ||
RMSD | 3.78 | 3.57 |