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.
M06L | M06L-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -47.69 | 17.3926 | -47.69 | 17.3927 |
2 | -22.77 | 3.8724 | -22.77 | 3.8729 |
3 | -98.37 | 5.5434 | -98.37 | 5.5434 |
4 | -50.97 | 1.7710 | -50.97 | 1.7705 |
5 | -37.68 | -5.0260 | -37.68 | -5.0259 |
6 | -27.56 | -0.8326 | -27.57 | -0.8361 |
7 | -20.48 | -0.3712 | -20.48 | -0.3723 |
8 | -38.15 | -1.9070 | -38.14 | -1.9048 |
9 | 0.30 | -3.6658 | 0.30 | -3.6658 |
10 | -22.95 | -3.4378 | -22.95 | -3.4379 |
11 | -41.96 | -1.9266 | -41.96 | -1.9284 |
12 | -27.50 | -1.3783 | -27.53 | -1.4102 |
13 | -14.93 | 0.1206 | -14.93 | 0.1206 |
14 | 2.29 | 5.2852 | 2.29 | 5.2852 |
15 | -15.38 | 0.7192 | -15.38 | 0.7192 |
16 | -6.86 | -3.6607 | -6.86 | -3.6608 |
17 | -8.52 | 4.3799 | -8.52 | 4.3800 |
18 | -9.17 | 0.3259 | -9.17 | 0.3259 |
19 | -4.58 | 1.6245 | -4.58 | 1.6244 |
20 | -13.91 | 2.5942 | -13.90 | 2.5957 |
21 | -30.50 | 1.0976 | -30.50 | 1.0976 |
22 | 7.12 | 1.5233 | 7.12 | 1.5233 |
23 | -17.14 | 2.9617 | -17.14 | 2.9618 |
24 | -0.26 | 2.1375 | -0.26 | 2.1375 |
25 | -9.53 | 4.2688 | -9.53 | 4.2688 |
26 | 2.55 | 3.1478 | 2.55 | 3.1478 |
27 | -13.07 | 1.3266 | -13.07 | 1.3265 |
28 | -7.69 | 3.1123 | -7.69 | 3.1108 |
29 | -4.73 | 2.2683 | -4.73 | 2.2698 |
30 | 0.65 | 3.9540 | 0.65 | 3.9540 |
MD | 1.57 | 1.57 | ||
MAD | 3.05 | 3.06 | ||
RMSD | 4.32 | 4.32 |