Density functional: HSE03
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 | 9.5119 | 9.5963 | 9.7289 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 1.7752 | 2.0400 | 1.9033 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 0.9800 | 0.9817 | 1.0051 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 1.3859 | 1.1236 | 1.4507 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -3.8067 | -3.7453 | -3.1492 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -0.8907 | -0.8798 | -0.6409 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.9839 | -2.0736 | -2.1590 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -5.2250 | -5.0092 | -5.3085 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -6.6937 | -6.7089 | -6.8108 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -5.6681 | -5.7376 | -5.7644 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -3.6483 | -3.7947 | -3.7795 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -3.3205 | -4.2594 | -4.3412 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 1.1938 | 1.1828 | 1.2353 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 2.0303 | 2.0311 | 2.1566 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -0.0642 | -0.0669 | -0.1019 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -1.4452 | -1.4597 | -1.5180 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 1.3810 | 1.3928 | 1.4161 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 1.0566 | 1.0635 | 1.0832 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.5851 | 0.5714 | 0.6386 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 0.3690 | 0.5602 | 0.4502 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 0.2658 | 0.2656 | 0.2555 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -1.7934 | -1.7791 | -1.7460 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 1.4029 | 1.4630 | 1.6004 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 3.2286 | 3.2288 | 3.2540 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 1.6561 | 1.6745 | 1.8337 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -1.1983 | -1.1976 | -1.0974 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 1.7523 | 1.7420 | 1.7378 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 2.7643 | 2.5746 | 2.7037 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.6876 | -0.5033 | -0.6330 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.3243 | 0.3294 | 0.3329 |
| MD | -0.16 | -0.18 | -0.14 | |||||||||
| MAD | 2.27 | 2.30 | 2.33 | |||||||||
| RMSD | 3.09 | 3.13 | 3.17 | |||||||||