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.
M062X | M062X-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -64.20 | 0.8795 | -64.20 | 0.8796 |
2 | -23.46 | 3.1768 | -23.46 | 3.1772 |
3 | -105.74 | -1.8314 | -105.74 | -1.8314 |
4 | -53.15 | -0.4051 | -53.15 | -0.4054 |
5 | -37.91 | -5.2631 | -37.91 | -5.2631 |
6 | -29.58 | -2.8487 | -29.58 | -2.8518 |
7 | -21.43 | -1.3189 | -21.43 | -1.3197 |
8 | -39.85 | -3.6126 | -39.85 | -3.6115 |
9 | 2.80 | -1.1731 | 2.80 | -1.1731 |
10 | -19.00 | 0.5093 | -19.00 | 0.5092 |
11 | -40.72 | -0.6855 | -40.72 | -0.6868 |
12 | -28.11 | -1.9871 | -28.13 | -2.0121 |
13 | -12.84 | 2.2089 | -12.84 | 2.2089 |
14 | -2.01 | 0.9931 | -2.01 | 0.9931 |
15 | -16.37 | -0.2654 | -16.37 | -0.2654 |
16 | -4.02 | -0.8153 | -4.02 | -0.8154 |
17 | -12.35 | 0.5500 | -12.35 | 0.5500 |
18 | -9.28 | 0.2237 | -9.28 | 0.2237 |
19 | -6.02 | 0.1778 | -6.02 | 0.1778 |
20 | -16.41 | 0.0900 | -16.41 | 0.0911 |
21 | -31.29 | 0.3058 | -31.29 | 0.3058 |
22 | 5.62 | 0.0240 | 5.62 | 0.0240 |
23 | -21.72 | -1.6165 | -21.72 | -1.6164 |
24 | -1.61 | 0.7913 | -1.61 | 0.7913 |
25 | -13.29 | 0.5097 | -13.29 | 0.5097 |
26 | -0.40 | 0.2018 | -0.40 | 0.2018 |
27 | -14.23 | 0.1705 | -14.23 | 0.1704 |
28 | -10.17 | 0.6304 | -10.17 | 0.6293 |
29 | -7.13 | -0.1337 | -7.13 | -0.1326 |
30 | -3.07 | 0.2262 | -3.07 | 0.2263 |
MD | -0.34 | -0.34 | ||
MAD | 1.12 | 1.12 | ||
RMSD | 1.65 | 1.66 |