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.
revPBE0 | revPBE0-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -58.61 | 6.4725 | -58.38 | 6.7049 |
2 | -26.47 | 0.1730 | -25.77 | 0.8748 |
3 | -104.15 | -0.2353 | -104.14 | -0.2301 |
4 | -51.12 | 1.6180 | -51.82 | 0.9234 |
5 | -36.52 | -3.8697 | -36.39 | -3.7413 |
6 | -27.88 | -1.1451 | -27.73 | -1.0019 |
7 | -22.00 | -1.8914 | -22.30 | -2.1913 |
8 | -41.08 | -4.8397 | -40.64 | -4.4039 |
9 | -1.92 | -5.8918 | -1.97 | -5.9410 |
10 | -23.89 | -4.3818 | -24.09 | -4.5776 |
11 | -43.19 | -3.1618 | -43.61 | -3.5817 |
12 | -27.10 | -0.9764 | -29.49 | -3.3650 |
13 | -13.77 | 1.2841 | -13.80 | 1.2476 |
14 | -1.93 | 1.0678 | -1.93 | 1.0702 |
15 | -13.59 | 2.5057 | -13.60 | 2.4961 |
16 | -2.55 | 0.6546 | -2.60 | 0.6013 |
17 | -11.05 | 1.8511 | -11.01 | 1.8948 |
18 | -8.99 | 0.5101 | -8.97 | 0.5348 |
19 | -4.48 | 1.7224 | -4.53 | 1.6715 |
20 | -15.48 | 1.0203 | -14.94 | 1.5626 |
21 | -28.66 | 2.9424 | -28.66 | 2.9419 |
22 | 4.48 | -1.1246 | 4.53 | -1.0718 |
23 | -22.10 | -1.9960 | -21.89 | -1.7930 |
24 | -1.93 | 0.4700 | -1.93 | 0.4705 |
25 | -13.50 | 0.3017 | -13.43 | 0.3658 |
26 | 0.00 | 0.5978 | 0.00 | 0.5996 |
27 | -11.79 | 2.6107 | -11.83 | 2.5725 |
28 | -7.36 | 3.4415 | -7.90 | 2.9047 |
29 | -6.49 | 0.5102 | -5.97 | 1.0278 |
30 | -2.06 | 1.2410 | -2.04 | 1.2600 |
MD | 0.05 | -0.01 | ||
MAD | 2.02 | 2.12 | ||
RMSD | 2.61 | 2.68 |