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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
BLYP | BLYP-D | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -52.91 | 12.1671 | -52.84 | 12.2401 |
2 | -26.18 | 0.4555 | -26.04 | 0.6045 |
3 | -92.37 | 11.5414 | -92.37 | 11.5434 |
4 | -47.68 | 5.0601 | -47.83 | 4.9141 |
5 | -34.56 | -1.9066 | -34.46 | -1.8076 |
6 | -23.73 | 2.9951 | -23.67 | 3.0621 |
7 | -20.26 | -0.1519 | -20.77 | -0.6649 |
8 | -39.03 | -2.7853 | -39.04 | -2.8033 |
9 | -3.17 | -7.1447 | -3.21 | -7.1837 |
10 | -25.15 | -5.6368 | -25.23 | -5.7238 |
11 | -38.90 | 1.1329 | -39.50 | 0.5289 |
12 | -20.05 | 6.0734 | -22.54 | 3.5794 |
13 | -15.00 | 0.0481 | -15.06 | -0.0149 |
14 | -5.14 | -2.1367 | -5.14 | -2.1357 |
15 | -13.26 | 2.8351 | -13.29 | 2.8101 |
16 | -0.32 | 2.8820 | -0.46 | 2.7390 |
17 | -12.95 | -0.0469 | -12.83 | 0.0711 |
18 | -10.55 | -1.0462 | -10.47 | -0.9672 |
19 | -5.45 | 0.7453 | -5.60 | 0.6033 |
20 | -18.08 | -1.5831 | -17.41 | -0.9051 |
21 | -31.11 | 0.4907 | -31.11 | 0.4907 |
22 | 0.43 | -5.1651 | 0.58 | -5.0221 |
23 | -24.58 | -4.4801 | -23.90 | -3.7961 |
24 | -0.12 | 2.2831 | -0.12 | 2.2831 |
25 | -16.56 | -2.7621 | -16.30 | -2.5041 |
26 | -5.02 | -4.4198 | -5.02 | -4.4188 |
27 | -9.91 | 4.4869 | -10.01 | 4.3879 |
28 | -4.78 | 6.0231 | -5.44 | 5.3641 |
29 | -7.54 | -0.5369 | -6.94 | 0.0621 |
30 | -2.40 | 0.8993 | -2.36 | 0.9383 |
MD | 0.68 | 0.61 | ||
MAD | 3.33 | 3.14 | ||
RMSD | 4.51 | 4.35 | ||
max | 12.17 | 12.24 | ||
min | -7.14 | -7.18 |