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.
OLYP | OLYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -1.90 | -11.7051 | 6.67 | -3.1364 |
2 | 1.06 | -8.5958 | 7.28 | -2.3787 |
3 | -1.28 | -12.6531 | 7.73 | -3.6376 |
4 | -0.52 | -9.5581 | 6.47 | -2.5685 |
5 | 2.65 | -6.0617 | 6.97 | -1.7432 |
6 | 3.25 | -7.6574 | 8.70 | -2.2062 |
7 | -0.12 | -13.1676 | 9.59 | -3.4632 |
8 | 1.66 | -10.2331 | 9.05 | -2.8389 |
9 | -0.91 | -14.4397 | 9.46 | -4.0725 |
10 | -3.00 | -14.4321 | 7.69 | -3.7401 |
11 | -5.24 | -18.2090 | 7.91 | -5.0624 |
12 | -4.15 | -16.9169 | 8.46 | -4.3139 |
13 | 0.01 | -11.2185 | 8.22 | -3.0117 |
14 | -1.87 | -12.0315 | 7.09 | -3.0686 |
15 | -11.14 | -26.1931 | 7.92 | -7.1256 |
16 | 1.17 | -1.2069 | 0.49 | -1.8940 |
17 | 5.02 | -5.6538 | 7.91 | -2.7584 |
18 | 2.49 | -3.8565 | 3.57 | -2.7811 |
19 | 5.99 | -8.8907 | 11.15 | -3.7344 |
20 | 0.79 | -9.8579 | 6.21 | -4.4437 |
21 | 3.58 | -6.5254 | 6.47 | -3.6405 |
22 | -0.02 | -9.1487 | 5.10 | -4.0320 |
23 | 3.05 | -7.4250 | 6.76 | -3.7244 |
24 | 3.27 | -6.5506 | 6.21 | -3.6105 |
25 | 2.99 | -16.3146 | 12.31 | -6.9938 |
26 | -9.04 | -18.7064 | 2.90 | -6.7697 |
27 | 1.52 | -13.6707 | 9.07 | -6.1242 |
28 | 10.67 | -15.3772 | 19.31 | -6.7375 |
29 | 6.29 | -17.1642 | 16.67 | -6.7790 |
30 | 6.38 | -21.5814 | 19.98 | -7.9782 |
31 | 7.28 | -18.1317 | 19.19 | -6.2205 |
32 | 12.61 | -14.9485 | 18.76 | -8.7982 |
33 | 14.68 | -24.8799 | 27.76 | -11.7957 |
34 | 4.63 | -27.7900 | 20.34 | -12.0788 |
35 | 16.85 | -34.5858 | 36.99 | -14.4539 |
36 | 22.59 | -24.4668 | 32.30 | -14.7560 |
MD | -13.88 | -5.35 | ||
MAD | 13.88 | 5.35 | ||
RMSD | 15.65 | 6.31 |