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 | -0.53 | -1.8185 | 1.40 | 0.1072 |
2 | 1.28 | -1.1386 | 2.43 | 0.0143 |
3 | -0.24 | -1.6371 | 1.38 | -0.0170 |
4 | -0.45 | -1.3012 | 0.82 | -0.0295 |
5 | -0.43 | -1.5901 | 1.13 | -0.0299 |
6 | -0.38 | -1.8048 | 1.14 | -0.2803 |
7 | -0.09 | -0.7788 | 0.52 | -0.1706 |
8 | -0.49 | -1.8067 | 1.48 | 0.1645 |
9 | -0.57 | -1.2516 | 0.70 | 0.0175 |
10 | -0.42 | -0.8612 | -0.01 | -0.4524 |
11 | -0.63 | -1.4315 | 0.88 | 0.0779 |
12 | -0.61 | -1.6505 | 1.40 | 0.3623 |
13 | -0.67 | -1.9566 | 1.85 | 0.5627 |
14 | -0.60 | -1.3019 | 0.82 | 0.1212 |
15 | -0.52 | -1.8205 | 1.08 | -0.2184 |
16 | 0.60 | -1.1032 | 1.20 | -0.4996 |
17 | -0.12 | -1.2647 | 0.82 | -0.3213 |
18 | 0.82 | -1.3784 | 1.88 | -0.3219 |
19 | 0.63 | -1.4409 | 1.91 | -0.1624 |
20 | 0.08 | -1.5638 | 1.56 | -0.0769 |
21 | 1.55 | -1.2535 | 2.67 | -0.1331 |
22 | -0.85 | -1.4319 | 0.50 | -0.0770 |
23 | -0.16 | -0.8369 | 0.44 | -0.2384 |
24 | -0.61 | -1.1117 | 0.32 | -0.1798 |
25 | -0.22 | -1.4592 | 1.06 | -0.1842 |
26 | -0.28 | -1.5161 | 1.14 | -0.0988 |
27 | -0.54 | -1.3846 | 0.89 | 0.0531 |
28 | 2.11 | -1.1761 | 3.34 | 0.0507 |
MD | -1.40 | -0.07 | ||
MAD | 1.40 | 0.18 | ||
RMSD | 1.43 | 0.23 |