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.
BLYP | BLYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 312.41 | -2.4887 | 312.41 | -2.4887 |
2 | 127.51 | 4.2139 | 127.51 | 4.2139 |
3 | 207.03 | -7.8690 | 207.03 | -7.8690 |
4 | 198.95 | 8.5492 | 198.95 | 8.5492 |
5 | 262.89 | 3.2915 | 262.89 | 3.2915 |
6 | 334.16 | -1.1376 | 334.16 | -1.1376 |
7 | 326.08 | 12.2759 | 326.08 | 12.2759 |
8 | 407.99 | 6.2913 | 407.99 | 6.2913 |
9 | 123.52 | 5.0172 | 123.52 | 5.0172 |
10 | 175.92 | -0.3758 | 175.92 | -0.3758 |
11 | 135.54 | -2.4649 | 135.54 | -2.4649 |
12 | 183.12 | -4.8756 | 183.12 | -4.8756 |
13 | 234.72 | -7.1830 | 234.72 | -7.1830 |
14 | 240.17 | 1.1676 | 240.17 | 1.1676 |
15 | 297.49 | -1.6117 | 297.49 | -1.6117 |
16 | 286.94 | -9.3966 | 286.87 | -9.4679 |
17 | 233.97 | -1.7209 | 233.94 | -1.7484 |
18 | 306.19 | 5.2701 | 306.19 | 5.2701 |
19 | 290.17 | -2.4812 | 290.16 | -2.4860 |
20 | 370.32 | -0.9901 | 370.32 | -0.9905 |
21 | 247.34 | -8.0432 | 247.46 | -7.9276 |
22 | 229.79 | -4.3125 | 229.79 | -4.3125 |
23 | 224.42 | -1.9449 | 224.42 | -1.9469 |
24 | 223.83 | -3.9910 | 223.65 | -4.1752 |
25 | 237.87 | -1.4267 | 237.87 | -1.4269 |
26 | 289.72 | -4.7383 | 289.72 | -4.7389 |
27 | 257.08 | -7.5094 | 257.04 | -7.5432 |
28 | 235.82 | -7.8871 | 235.78 | -7.9338 |
29 | 320.29 | -2.6953 | 320.29 | -2.6953 |
30 | 353.33 | -6.0350 | 353.33 | -6.0351 |
31 | 282.30 | 4.5778 | 282.31 | 4.5782 |
32 | 241.36 | -1.4936 | 241.36 | -1.4936 |
33 | 213.28 | -2.4565 | 213.28 | -2.4544 |
34 | 254.34 | -10.7399 | 254.35 | -10.7335 |
35 | 283.30 | -8.4006 | 283.30 | -8.3982 |
36 | 257.97 | -3.1856 | 257.97 | -3.1850 |
MD | -1.86 | -1.86 | ||
MAD | 4.67 | 4.68 | ||
RMSD | 5.56 | 5.57 |