Density functional: HISS
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 | 3.7481 | 3.8123 | 3.9097 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 0.8094 | 1.0112 | 0.9035 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | -4.9340 | -4.9327 | -4.9155 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | -1.3843 | -1.5840 | -1.3338 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -4.1319 | -4.0855 | -3.6314 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -2.1607 | -2.1587 | -2.0100 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -3.4427 | -3.5163 | -3.5723 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -5.5854 | -5.4211 | -5.6389 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -6.5646 | -6.5762 | -6.6495 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -5.3200 | -5.3729 | -5.3899 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -6.4379 | -6.5579 | -6.5344 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -5.5559 | -6.3417 | -6.3417 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 2.3652 | 2.3568 | 2.3960 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 1.2514 | 1.2520 | 1.3449 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -0.2495 | -0.2516 | -0.2769 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -1.1628 | -1.1739 | -1.2154 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 0.9132 | 0.9223 | 0.9385 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 1.0779 | 1.0831 | 1.0970 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.0886 | 0.0781 | 0.1296 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 0.3430 | 0.4941 | 0.4025 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | -0.3841 | -0.3842 | -0.3916 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -1.8991 | -1.8881 | -1.8651 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 1.4791 | 1.5251 | 1.6255 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 3.0519 | 3.0520 | 3.0705 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 1.2408 | 1.2548 | 1.3723 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -1.8005 | -1.8000 | -1.7255 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 1.6375 | 1.6296 | 1.6273 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 2.2077 | 2.0578 | 2.1633 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.7348 | -0.5890 | -0.6945 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | -0.1646 | -0.1608 | -0.1585 |
| MD | -1.06 | -1.08 | -1.05 | |||||||||
| MAD | 2.40 | 2.44 | 2.44 | |||||||||
| RMSD | 3.10 | 3.16 | 3.16 | |||||||||