Density functional: M06L
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 | 17.1432 | 17.1434 |
2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 3.5273 | 3.5278 |
3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 4.9610 | 4.9610 |
4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 1.5086 | 1.5081 |
5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -5.5598 | -5.5597 |
6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.5124 | -1.5159 | ||||
7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.1385 | -0.1396 |
8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -1.4255 | -1.4233 | ||||
9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -3.4367 | -3.4368 | ||
10 | h | co | hco | -1 | -1 | 1 | -19.55 | -3.4213 | -3.4214 | ||
11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -1.9761 | -1.9780 | ||
12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -0.9410 | -0.9728 | ||
13 | hnc | hcn | -1 | 1 | -15.06 | 0.1367 | 0.1366 | ||||
14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 4.2423 | 4.2423 |
15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 0.9734 | 0.9734 |
16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -3.7910 | -3.7910 |
17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 4.7644 | 4.7644 |
18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 1.1822 | 1.1822 |
19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.4513 | 0.4512 |
20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 2.9213 | 2.9229 |
21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 1.6449 | 1.6449 |
22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | 1.6425 | 1.6425 |
23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 4.6849 | 4.6851 |
24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 2.1385 | 2.1385 |
25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 3.8133 | 3.8134 |
26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | 2.1037 | 2.1037 |
27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 0.1963 | 0.1963 |
28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 2.0394 | 2.0379 |
29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | 1.7392 | 1.7407 |
30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 3.5822 | 3.5822 |
MD | 1.44 | 1.44 | |||||||||
MAD | 2.92 | 2.92 | |||||||||
RMSD | 4.22 | 4.22 |