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 | -2.66 | -1.6967 | -2.59 | -1.6327 |
2 | 4.57 | 6.5983 | 4.57 | 6.5969 |
3 | 0.90 | 3.4462 | 0.91 | 3.4570 |
4 | -9.91 | -6.0326 | -9.87 | -5.9878 |
5 | -21.14 | -14.1258 | -21.14 | -14.1259 |
6 | -10.17 | -0.2068 | -10.18 | -0.2195 |
7 | -23.59 | -3.4564 | -23.62 | -3.4917 |
8 | -31.83 | -6.4642 | -31.84 | -6.4726 |
9 | -24.19 | 2.2279 | -24.19 | 2.2279 |
10 | -30.88 | -4.0319 | -30.88 | -4.0324 |
11 | -8.16 | 18.1694 | -8.16 | 18.1701 |
12 | -28.27 | 0.9551 | -28.28 | 0.9536 |
13 | -35.27 | -2.5445 | -35.30 | -2.5745 |
14 | -50.86 | -16.9462 | -50.86 | -16.9477 |
15 | -44.40 | -5.5274 | -44.40 | -5.5275 |
16 | -45.80 | 1.2760 | -45.80 | 1.2750 |
17 | -52.20 | -3.7809 | -52.20 | -3.7820 |
18 | -58.15 | 2.3181 | -58.15 | 2.3182 |
19 | -71.38 | -6.6029 | -71.38 | -6.6031 |
20 | -63.92 | 4.7976 | -63.92 | 4.7977 |
21 | -62.94 | 17.7951 | -62.94 | 17.7952 |
22 | -115.32 | -6.2573 | -115.33 | -6.2666 |
23 | -128.76 | 5.5333 | -128.76 | 5.5333 |
24 | -157.58 | -6.0085 | -157.67 | -6.0977 |
25 | -211.27 | 1.4343 | -211.27 | 1.4343 |
MD | -0.77 | -0.77 | ||
MAD | 5.93 | 5.93 | ||
RMSD | 7.84 | 7.84 |