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 | 6.52 | -3.2907 | 6.85 | -2.9615 |
2 | 6.36 | -3.3027 | 6.67 | -2.9933 |
3 | 7.47 | -3.8958 | 7.80 | -3.5730 |
4 | 6.00 | -3.0418 | 6.31 | -2.7278 |
5 | 5.82 | -2.8855 | 6.10 | -2.6102 |
6 | 7.28 | -3.6298 | 7.65 | -3.2605 |
7 | 8.74 | -4.3099 | 9.22 | -3.8347 |
8 | 7.79 | -4.0996 | 8.21 | -3.6798 |
9 | 8.68 | -4.8496 | 9.15 | -4.3829 |
10 | 7.50 | -3.9303 | 7.97 | -3.4574 |
11 | 8.12 | -4.8482 | 8.61 | -4.3640 |
12 | 8.59 | -4.1819 | 9.08 | -3.6898 |
13 | 7.33 | -3.9047 | 7.76 | -3.4697 |
14 | 6.39 | -3.7712 | 6.88 | -3.2766 |
15 | 9.07 | -5.9766 | 9.75 | -5.3031 |
16 | 0.01 | -2.3686 | 0.10 | -2.2753 |
17 | 7.49 | -3.1791 | 7.69 | -2.9803 |
18 | 2.84 | -3.5078 | 3.05 | -3.3034 |
19 | 10.36 | -4.5193 | 10.70 | -4.1798 |
20 | 5.65 | -4.9985 | 5.99 | -4.6570 |
21 | 5.41 | -4.7031 | 5.74 | -4.3676 |
22 | 4.81 | -4.3181 | 5.16 | -3.9705 |
23 | 5.93 | -4.5461 | 6.28 | -4.1955 |
24 | 5.11 | -4.7130 | 5.44 | -4.3773 |
25 | 11.90 | -7.4027 | 12.63 | -6.6657 |
26 | 2.56 | -7.1119 | 3.35 | -6.3151 |
27 | 7.72 | -7.4718 | 8.45 | -6.7394 |
28 | 18.12 | -7.9326 | 18.84 | -7.2070 |
29 | 16.28 | -7.1684 | 17.03 | -6.4203 |
30 | 19.10 | -8.8623 | 20.18 | -7.7821 |
31 | 17.02 | -8.3874 | 17.96 | -7.4480 |
32 | 19.35 | -8.2109 | 19.93 | -7.6339 |
33 | 26.36 | -13.2045 | 27.40 | -12.1634 |
34 | 20.39 | -12.0331 | 21.43 | -10.9907 |
35 | 35.61 | -15.8307 | 37.19 | -14.2504 |
36 | 30.63 | -16.4294 | 31.79 | -15.2678 |
MD | -6.02 | -5.47 | ||
MAD | 6.02 | 5.47 | ||
RMSD | 6.95 | 6.32 |