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 | -18.77 | -3.5725 | -18.28 | -3.0807 |
2 | -6.04 | -7.9448 | -5.14 | -7.0435 |
3 | 3.89 | -2.9111 | 4.62 | -2.1759 |
4 | -5.54 | -12.5439 | -4.20 | -11.2048 |
5 | -2.87 | -2.9718 | -2.04 | -2.1399 |
6 | -1.46 | -2.8612 | -0.75 | -2.1465 |
7 | -7.11 | -3.9073 | -6.32 | -3.1150 |
8 | -3.90 | -2.5987 | -3.25 | -1.9453 |
9 | -4.14 | -2.3401 | -3.49 | -1.6882 |
10 | -21.16 | -3.6598 | -20.69 | -3.1861 |
11 | -13.12 | -3.1186 | -12.65 | -2.6455 |
12 | -12.72 | -4.1222 | -12.44 | -3.8433 |
13 | -9.27 | -2.9712 | -8.76 | -2.4613 |
14 | -9.60 | -3.2961 | -9.10 | -2.8007 |
15 | -9.72 | -3.1171 | -9.19 | -2.5894 |
16 | -9.45 | -3.0465 | -8.93 | -2.5292 |
17 | -5.47 | -2.4742 | -4.62 | -1.6181 |
18 | -5.66 | -1.7624 | -5.29 | -1.3892 |
19 | -14.99 | -2.9902 | -14.44 | -2.4430 |
20 | 2.99 | -1.7139 | 3.68 | -1.0195 |
21 | -15.89 | -3.2879 | -15.10 | -2.5041 |
22 | -14.66 | -3.5582 | -14.19 | -3.0853 |
23 | -13.11 | -4.5088 | -12.48 | -3.8833 |
24 | -16.30 | -3.4957 | -15.16 | -2.3631 |
25 | -6.70 | -3.4020 | -6.04 | -2.7409 |
26 | -6.18 | -2.2828 | -5.47 | -1.5684 |
27 | -5.48 | -2.7814 | -4.66 | -1.9622 |
28 | -8.65 | -2.7486 | -7.93 | -2.0327 |
29 | -9.53 | -3.3315 | -8.69 | -2.4897 |
30 | -6.38 | -2.1832 | -5.87 | -1.6698 |
31 | -1.20 | -1.9047 | -1.07 | -1.7705 |
32 | -14.26 | -3.4594 | -13.81 | -3.0069 |
33 | -12.27 | -3.8686 | -11.87 | -3.4668 |
34 | 0.38 | -2.3164 | 0.84 | -1.8603 |
35 | -12.61 | -3.2129 | -12.22 | -2.8176 |
36 | -3.58 | -3.5825 | -2.88 | -2.8801 |
37 | -6.74 | -3.8362 | -5.90 | -3.0003 |
38 | -29.86 | -7.3594 | -29.06 | -6.5635 |
39 | -30.75 | -6.6529 | -29.68 | -5.5806 |
40 | -32.46 | -7.0624 | -31.39 | -5.9940 |
41 | -18.04 | -4.9379 | -17.74 | -4.6365 |
42 | -12.74 | -6.3428 | -10.38 | -3.9773 |
43 | -4.83 | -2.5306 | -3.68 | -1.3788 |
MD | -3.78 | -3.08 | ||
MAD | 3.78 | 3.08 | ||
RMSD | 4.27 | 3.58 |