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.
B1B95 | B1B95-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -17.36 | -2.1568 | -17.08 | -1.8760 |
2 | -3.23 | -5.1273 | -2.76 | -4.6557 |
3 | 4.52 | -2.2847 | 4.86 | -1.9378 |
4 | -3.03 | -10.0304 | -2.05 | -9.0455 |
5 | -1.26 | -1.3637 | -0.70 | -0.8041 |
6 | 0.17 | -1.2279 | 0.68 | -0.7211 |
7 | -4.94 | -1.7440 | -4.44 | -1.2369 |
8 | -2.60 | -1.2952 | -2.20 | -0.9013 |
9 | -3.43 | -1.6347 | -3.07 | -1.2682 |
10 | -19.94 | -2.4421 | -19.70 | -2.2020 |
11 | -12.21 | -2.2133 | -11.96 | -1.9565 |
12 | -11.00 | -2.3966 | -10.85 | -2.2461 |
13 | -7.96 | -1.6613 | -7.69 | -1.3901 |
14 | -8.10 | -1.7980 | -7.82 | -1.5241 |
15 | -8.32 | -1.7189 | -7.98 | -1.3847 |
16 | -8.15 | -1.7488 | -7.83 | -1.4325 |
17 | -4.46 | -1.4600 | -3.98 | -0.9817 |
18 | -5.55 | -1.6455 | -5.40 | -1.4999 |
19 | -15.08 | -3.0834 | -14.82 | -2.8209 |
20 | 3.63 | -1.0679 | 3.96 | -0.7435 |
21 | -15.98 | -3.3805 | -15.59 | -2.9920 |
22 | -13.90 | -2.7996 | -13.69 | -2.5871 |
23 | -12.17 | -3.5685 | -11.82 | -3.2187 |
24 | -16.36 | -3.5554 | -15.77 | -2.9664 |
25 | -5.35 | -2.0520 | -4.96 | -1.6619 |
26 | -5.87 | -1.9682 | -5.48 | -1.5815 |
27 | -4.92 | -2.2155 | -4.58 | -1.8835 |
28 | -8.32 | -2.4205 | -7.91 | -2.0108 |
29 | -8.96 | -2.7589 | -8.45 | -2.2517 |
30 | -6.18 | -1.9767 | -5.99 | -1.7898 |
31 | -0.27 | -0.9748 | -0.20 | -0.9002 |
32 | -13.79 | -2.9925 | -13.58 | -2.7820 |
33 | -11.34 | -2.9362 | -11.12 | -2.7188 |
34 | 1.16 | -1.5366 | 1.39 | -1.3124 |
35 | -12.17 | -2.7700 | -11.99 | -2.5942 |
36 | -1.77 | -1.7745 | -1.35 | -1.3468 |
37 | -5.61 | -2.7139 | -5.18 | -2.2807 |
38 | -28.66 | -6.1608 | -28.24 | -5.7402 |
39 | -29.99 | -5.8935 | -29.46 | -5.3647 |
40 | -31.88 | -6.4802 | -31.30 | -5.9036 |
41 | -16.23 | -3.1264 | -16.06 | -2.9649 |
42 | -10.70 | -4.2962 | -9.43 | -3.0295 |
43 | -3.74 | -1.4359 | -3.09 | -0.7901 |
MD | -2.74 | -2.36 | ||
MAD | 2.74 | 2.36 | ||
RMSD | 3.24 | 2.86 |