Density functional: N12SX
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 | 9.9896 | 10.1882 |
2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 3.8635 | 3.9922 |
3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 2.4977 | 2.5210 |
4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 1.2074 | 1.2251 |
5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -3.1410 | -2.6582 |
6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -0.1527 | -0.0045 | ||||
7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -3.0368 | -3.2176 |
8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -5.7623 | -5.8461 | ||||
9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -7.0767 | -7.2042 | ||
10 | h | co | hco | -1 | -1 | 1 | -19.55 | -5.1779 | -5.2834 | ||
11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -2.6659 | -2.8275 | ||
12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -4.3039 | -5.3265 | ||
13 | hnc | hcn | -1 | 1 | -15.06 | 2.6955 | 2.7325 | ||||
14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 4.7044 | 4.8113 |
15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -3.0691 | -3.1103 |
16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -3.7186 | -3.8017 |
17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 0.6495 | 0.6914 |
18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.9374 | 0.9685 |
19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.9858 | 1.0096 |
20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -0.6331 | -0.5282 |
21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | -3.4559 | -3.4656 |
22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -1.2502 | -1.1920 |
23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 4.3265 | 4.4992 |
24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 4.9588 | 4.9836 |
25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 4.5192 | 4.6722 |
26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -0.2544 | -0.1724 |
27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | -0.1660 | -0.1866 |
28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 1.1167 | 1.0329 |
29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -1.5705 | -1.4966 |
30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | -0.2879 | -0.2771 |
MD | -0.11 | -0.11 | |||||||||
MAD | 2.94 | 3.00 | |||||||||
RMSD | 3.71 | 3.81 |