Density functional: HSE06
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 | 9.7755 | 9.8008 | 9.9410 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 1.8275 | 1.9094 | 1.9377 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 1.3006 | 1.3012 | 1.3201 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 1.5499 | 1.4687 | 1.5565 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -4.1675 | -4.1555 | -3.7835 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.1314 | -1.2251 | -1.0164 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.7897 | -1.8697 | -1.9458 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -5.1075 | -5.0318 | -5.1775 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -6.5075 | -6.5124 | -6.6183 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -5.3860 | -5.4074 | -5.4777 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -3.3321 | -3.4542 | -3.4764 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -3.1572 | -3.8741 | -4.0365 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 1.2935 | 1.2890 | 1.3242 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 2.1935 | 2.1938 | 2.2808 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -0.1004 | -0.1014 | -0.1363 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -1.4946 | -1.4997 | -1.5678 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 1.3942 | 1.3984 | 1.4315 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 1.0947 | 1.0971 | 1.1223 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.6989 | 0.6940 | 0.7130 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 0.3706 | 0.4754 | 0.4654 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 0.3144 | 0.3144 | 0.3064 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -1.7352 | -1.7301 | -1.6829 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 1.5072 | 1.5294 | 1.6506 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 3.2198 | 3.2199 | 3.2407 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 1.8149 | 1.8215 | 1.9410 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -1.0263 | -1.0261 | -0.9599 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 1.7386 | 1.7350 | 1.7194 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 2.7622 | 2.6580 | 2.6855 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.7241 | -0.6218 | -0.6568 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.2995 | 0.3012 | 0.3093 |
| MD | -0.08 | -0.11 | -0.09 | |||||||||
| MAD | 2.29 | 2.32 | 2.35 | |||||||||
| RMSD | 3.09 | 3.13 | 3.16 | |||||||||