Density functional: DSD-PBEP86
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
# | Systems | Stoichiometry | Ref. | without | D3(BJ) | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
1 | h | n2o | oh | n2 | -1 | -1 | 1 | 1 | -64.91 | 4.8978 | 5.0752 |
2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 0.3207 | 0.4358 |
3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | -1.0035 | -0.9810 |
4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | -0.5285 | -0.4914 |
5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -3.6334 | -3.1792 |
6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.6941 | -1.3808 | ||||
7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.8685 | -1.0178 |
8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -2.6774 | -2.7759 | ||||
9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | 0.9068 | 0.7931 | ||
10 | h | co | hco | -1 | -1 | 1 | -19.55 | -1.4418 | -1.5350 | ||
11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -1.3950 | -1.5112 | ||
12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -0.7741 | -1.4959 | ||
13 | hnc | hcn | -1 | 1 | -15.06 | -0.5761 | -0.5412 | ||||
14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -0.0052 | 0.1034 |
15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -0.0097 | -0.0472 |
16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 0.0452 | -0.0278 |
17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | -0.0549 | -0.0194 |
18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.3069 | 0.3338 |
19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.0401 | 0.0756 |
20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 0.0817 | 0.1555 |
21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 0.5726 | 0.5631 |
22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -0.3568 | -0.3077 |
23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 0.0501 | 0.2181 |
24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 0.3016 | 0.3255 |
25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -0.0975 | 0.0549 |
26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -0.3068 | -0.2222 |
27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 0.8955 | 0.8797 |
28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 0.7589 | 0.7048 |
29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.2252 | -0.1783 |
30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | -0.3618 | -0.3532 |
MD | -0.23 | -0.21 | |||||||||
MAD | 0.84 | 0.86 | |||||||||
RMSD | 1.38 | 1.39 |