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.
B97 | B97-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -0.63 | -1.9169 | 1.54 | 0.2542 |
2 | 0.81 | -1.6142 | 2.50 | 0.0818 |
3 | -0.53 | -1.9299 | 1.51 | 0.1111 |
4 | -0.42 | -1.2657 | 0.95 | 0.0998 |
5 | -0.44 | -1.5972 | 1.22 | 0.0568 |
6 | -0.50 | -1.9177 | 1.27 | -0.1466 |
7 | 0.28 | -0.4140 | 1.02 | 0.3336 |
8 | -1.07 | -2.3907 | 1.28 | -0.0399 |
9 | -0.33 | -1.0088 | 0.93 | 0.2502 |
10 | -0.33 | -0.7732 | 0.22 | -0.2192 |
11 | -0.72 | -1.5160 | 0.91 | 0.1148 |
12 | -0.76 | -1.8009 | 1.29 | 0.2525 |
13 | -1.05 | -2.3382 | 1.59 | 0.3019 |
14 | -0.43 | -1.1333 | 1.02 | 0.3221 |
15 | -0.98 | -2.2837 | 1.18 | -0.1180 |
16 | 0.57 | -1.1274 | 1.42 | -0.2799 |
17 | -0.02 | -1.1572 | 1.15 | 0.0143 |
18 | 0.84 | -1.3590 | 2.09 | -0.1138 |
19 | 0.73 | -1.3394 | 2.14 | 0.0677 |
20 | 0.26 | -1.3830 | 1.83 | 0.1917 |
21 | 1.01 | -1.7945 | 2.76 | -0.0359 |
22 | -0.73 | -1.3103 | 0.80 | 0.2208 |
23 | -0.05 | -0.7318 | 0.72 | 0.0432 |
24 | -0.51 | -1.0144 | 0.55 | 0.0527 |
25 | -0.39 | -1.6326 | 1.23 | -0.0104 |
26 | -0.40 | -1.6428 | 1.29 | 0.0527 |
27 | -0.39 | -1.2334 | 1.21 | 0.3691 |
28 | 1.75 | -1.5437 | 3.56 | 0.2689 |
MD | -1.47 | 0.09 | ||
MAD | 1.47 | 0.16 | ||
RMSD | 1.54 | 0.19 |