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.
BMK | BMK-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -0.22 | -1.5055 | 1.98 | 0.6886 |
2 | 1.79 | -0.6313 | 3.10 | 0.6808 |
3 | 0.03 | -1.3713 | 1.87 | 0.4734 |
4 | -0.54 | -1.3866 | 0.91 | 0.0564 |
5 | -0.38 | -1.5393 | 1.39 | 0.2294 |
6 | -0.28 | -1.7035 | 1.44 | 0.0182 |
7 | -0.13 | -0.8224 | 0.56 | -0.1339 |
8 | -0.48 | -1.8018 | 1.75 | 0.4292 |
9 | -0.73 | -1.4135 | 0.69 | 0.0104 |
10 | -0.83 | -1.2678 | -0.38 | -0.8202 |
11 | -0.86 | -1.6572 | 0.86 | 0.0607 |
12 | -0.69 | -1.7250 | 1.61 | 0.5746 |
13 | -0.53 | -1.8242 | 2.35 | 1.0606 |
14 | -0.73 | -1.4347 | 0.87 | 0.1679 |
15 | -0.22 | -1.5219 | 1.60 | 0.3018 |
16 | 0.65 | -1.0500 | 1.32 | -0.3773 |
17 | -0.15 | -1.2876 | 0.91 | -0.2311 |
18 | 0.99 | -1.2148 | 2.17 | -0.0295 |
19 | 0.63 | -1.4438 | 2.07 | -0.0048 |
20 | -0.09 | -1.7264 | 1.59 | -0.0499 |
21 | 2.03 | -0.7731 | 3.29 | 0.4935 |
22 | -0.78 | -1.3592 | 0.76 | 0.1798 |
23 | -0.38 | -1.0578 | 0.30 | -0.3782 |
24 | -0.79 | -1.2889 | 0.26 | -0.2443 |
25 | 0.05 | -1.1852 | 1.52 | 0.2762 |
26 | 0.02 | -1.2211 | 1.64 | 0.4025 |
27 | -0.55 | -1.3903 | 1.09 | 0.2504 |
28 | 2.64 | -0.6459 | 4.04 | 0.7547 |
MD | -1.33 | 0.17 | ||
MAD | 1.33 | 0.33 | ||
RMSD | 1.37 | 0.43 |