Density functional: M11L
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 | 7.7691 | 7.8606 |
2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | -0.3752 | -0.0881 |
3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | -3.7447 | -3.7429 |
4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | -0.6164 | -0.9006 |
5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -15.9387 | -15.8716 |
6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -11.2278 | -11.2104 | ||||
7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | 3.7562 | 3.6646 |
8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -0.6164 | -0.3881 | ||||
9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -4.6757 | -4.6922 | ||
10 | h | co | hco | -1 | -1 | 1 | -19.55 | -1.2072 | -1.2825 | ||
11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -2.3596 | -2.5089 | ||
12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -1.3654 | -2.2760 | ||
13 | hnc | hcn | -1 | 1 | -15.06 | 3.9448 | 3.9329 | ||||
14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 1.8466 | 1.8475 |
15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 5.1555 | 5.1526 |
16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 1.4567 | 1.4410 |
17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 3.6987 | 3.7115 |
18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.6684 | 0.6758 |
19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 3.3034 | 3.2886 |
20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 1.7893 | 1.9901 |
21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 6.5866 | 6.5865 |
22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -0.4878 | -0.4722 |
23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -1.3157 | -1.2508 |
24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | -0.9790 | -0.9788 |
25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 0.3435 | 0.3634 |
26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | 2.8256 | 2.8263 |
27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 1.5011 | 1.4899 |
28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 3.4105 | 3.2114 |
29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | 1.1209 | 1.3142 |
30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 3.0303 | 3.0357 |
MD | 0.24 | 0.22 | |||||||||
MAD | 3.24 | 3.27 | |||||||||
RMSD | 4.67 | 4.68 |