Density functional: M08HX
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(0) | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
1 | h | n2o | oh | n2 | -1 | -1 | 1 | 1 | -64.91 | -0.0723 | -0.0722 |
2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 0.2229 | 0.2232 |
3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | -2.6225 | -2.6225 |
4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 2.8678 | 2.8674 |
5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -2.0731 | -2.0730 |
6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -0.5566 | -0.5596 | ||||
7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -2.7987 | -2.7995 |
8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -3.1221 | -3.1212 | ||||
9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -1.4183 | -1.4183 | ||
10 | h | co | hco | -1 | -1 | 1 | -19.55 | 0.5608 | 0.5607 | ||
11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -2.0891 | -2.0903 | ||
12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -1.3507 | -1.3747 | ||
13 | hnc | hcn | -1 | 1 | -15.06 | 3.3330 | 3.3330 | ||||
14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 0.9578 | 0.9578 |
15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -0.7109 | -0.7109 |
16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -0.5533 | -0.5533 |
17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | -0.1576 | -0.1576 |
18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 1.4785 | 1.4785 |
19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.4045 | 0.4045 |
20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -0.4474 | -0.4463 |
21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 0.4257 | 0.4257 |
22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -0.4861 | -0.4861 |
23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 0.7432 | 0.7433 |
24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 1.0294 | 1.0294 |
25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 1.1521 | 1.1521 |
26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -0.0716 | -0.0716 |
27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 0.1460 | 0.1459 |
28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 0.4357 | 0.4347 |
29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -1.9259 | -1.9248 |
30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | -1.6361 | -1.6361 |
MD | -0.28 | -0.28 | |||||||||
MAD | 1.19 | 1.20 | |||||||||
RMSD | 1.54 | 1.54 |