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. J. Chem. Theory Comput. 2011, 7, 291-309.
DSD-BLYP | DSD-BLYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -10.61 | 4.5883 | -10.50 | 4.7015 |
2 | 6.49 | 4.5933 | 6.67 | 4.7723 |
3 | 7.74 | 0.9407 | 7.87 | 1.0734 |
4 | -1.02 | -8.0156 | -0.64 | -7.6408 |
5 | -0.20 | -0.2987 | 0.02 | -0.0827 |
6 | 1.09 | -0.3092 | 1.29 | -0.1150 |
7 | -3.34 | -0.1403 | -3.15 | 0.0536 |
8 | -1.74 | -0.4437 | -1.59 | -0.2927 |
9 | -2.15 | -0.3545 | -2.01 | -0.2132 |
10 | -16.69 | 0.8070 | -16.60 | 0.9012 |
11 | -8.37 | 1.6288 | -8.27 | 1.7276 |
12 | -6.93 | 1.6713 | -6.87 | 1.7298 |
13 | -6.43 | -0.1277 | -6.32 | -0.0220 |
14 | -6.52 | -0.2242 | -6.42 | -0.1162 |
15 | -6.54 | 0.0595 | -6.41 | 0.1904 |
16 | -6.37 | 0.0282 | -6.25 | 0.1506 |
17 | -3.29 | -0.2895 | -3.10 | -0.1040 |
18 | -4.02 | -0.1212 | -3.96 | -0.0649 |
19 | -12.93 | -0.9284 | -12.83 | -0.8279 |
20 | 4.47 | -0.2312 | 4.59 | -0.1071 |
21 | -13.55 | -0.9507 | -13.40 | -0.8009 |
22 | -11.36 | -0.2623 | -11.28 | -0.1781 |
23 | -9.33 | -0.7347 | -9.20 | -0.6005 |
24 | -13.65 | -0.8549 | -13.43 | -0.6282 |
25 | -3.45 | -0.1516 | -3.30 | -0.0024 |
26 | -3.98 | -0.0799 | -3.83 | 0.0726 |
27 | -3.26 | -0.5612 | -3.13 | -0.4330 |
28 | -6.19 | -0.2915 | -6.03 | -0.1329 |
29 | -6.58 | -0.3751 | -6.38 | -0.1780 |
30 | -4.66 | -0.4588 | -4.59 | -0.3869 |
31 | 0.51 | -0.1894 | 0.54 | -0.1589 |
32 | -11.48 | -0.6849 | -11.40 | -0.6016 |
33 | -8.83 | -0.4331 | -8.75 | -0.3477 |
34 | 2.32 | -0.3829 | 2.40 | -0.2965 |
35 | -10.10 | -0.6968 | -10.03 | -0.6288 |
36 | -0.22 | -0.2217 | -0.05 | -0.0548 |
37 | -3.27 | -0.3693 | -3.10 | -0.2022 |
38 | -23.07 | -0.5726 | -22.91 | -0.4120 |
39 | -26.15 | -2.0482 | -25.95 | -1.8454 |
40 | -27.66 | -2.2581 | -27.44 | -2.0374 |
41 | -11.96 | 1.1383 | -11.90 | 1.2018 |
42 | -7.36 | -0.9571 | -6.88 | -0.4788 |
43 | -2.50 | -0.2013 | -2.25 | 0.0503 |
MD | -0.23 | -0.08 | ||
MAD | 0.95 | 0.85 | ||
RMSD | 1.75 | 1.70 |