Density functional: τHCTH
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) | D3(BJ) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | h | n2o | oh | n2 | -1 | -1 | 1 | 1 | -64.91 | 19.0089 | 19.2643 | 19.8612 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 1.1738 | 1.9248 | 1.6837 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 8.0402 | 8.0462 | 8.1445 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 3.2402 | 2.4972 | 3.5625 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -4.4926 | -4.3506 | -1.8246 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -0.4470 | -0.2335 | 1.4247 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | 0.0427 | -0.2604 | -0.6130 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -4.6215 | -4.2148 | -5.0432 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -7.7501 | -7.8065 | -8.2144 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -6.1059 | -6.3213 | -6.4841 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -1.9485 | -2.3767 | -2.3767 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 1.3135 | -1.0451 | -1.9941 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 1.0262 | 0.9874 | 1.1958 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -0.8534 | -0.8508 | -0.3147 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 0.9046 | 0.8934 | 0.7528 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 1.6396 | 1.5769 | 1.3522 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | -0.7350 | -0.6835 | -0.5994 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | -0.7522 | -0.7235 | -0.6483 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.7862 | 0.7262 | 1.0376 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -2.6819 | -2.1414 | -2.4217 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | -1.4184 | -1.4189 | -1.4612 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -0.0986 | -0.0365 | 0.0833 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -2.2597 | -2.0330 | -1.4330 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | -1.5510 | -1.5504 | -1.4456 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -1.8448 | -1.7714 | -1.0930 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | 0.6976 | 0.6996 | 1.1309 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | -0.3563 | -0.4015 | -0.4078 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 1.5906 | 1.0564 | 1.4145 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -1.9297 | -1.4180 | -1.7734 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.0172 | 0.0399 | 0.0489 |
| MD | -0.01 | -0.06 | 0.12 | |||||||||
| MAD | 2.64 | 2.58 | 2.66 | |||||||||
| RMSD | 4.53 | 4.53 | 4.66 | |||||||||