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.
M05 | M05-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 26.67 | -13.9225 | 30.52 | -10.0689 |
2 | 8.26 | -3.4190 | 8.09 | -3.5925 |
3 | 30.17 | -4.7657 | 30.60 | -4.3402 |
4 | 29.00 | 3.1064 | 28.79 | 2.8990 |
5 | 11.12 | -7.6733 | 13.04 | -5.7470 |
6 | 24.00 | 5.6953 | 20.24 | 1.9387 |
7 | 16.34 | -5.9700 | 17.37 | -4.9443 |
8 | 3.07 | -4.8449 | 3.27 | -4.6424 |
9 | 37.39 | -0.7359 | 37.65 | -0.4813 |
10 | -1.27 | -2.2284 | -1.17 | -2.1260 |
11 | 30.84 | -4.2417 | 31.00 | -4.0788 |
12 | 2.02 | -3.1833 | 2.40 | -2.7958 |
13 | -15.38 | -19.2475 | -14.88 | -18.7513 |
14 | 21.23 | -1.3594 | 20.91 | -1.6833 |
15 | 13.85 | 2.7759 | 14.30 | 3.2305 |
16 | 14.18 | -11.8971 | 15.22 | -10.8562 |
17 | 10.28 | -6.7365 | 10.11 | -6.9124 |
18 | 5.61 | 1.0870 | 5.14 | 0.6154 |
19 | 3.46 | -9.9190 | 4.20 | -9.1751 |
20 | -13.09 | -13.5669 | -10.42 | -10.8954 |
21 | 14.48 | -13.1332 | 15.08 | -12.5266 |
22 | 13.92 | -2.1287 | 14.69 | -1.3598 |
MD | -5.29 | -4.83 | ||
MAD | 6.44 | 5.62 | ||
RMSD | 8.12 | 7.22 |