Density functional: MN12SX
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 | 0.0354 | 0.0917 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 1.9252 | 1.9596 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 1.8305 | 1.8370 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 0.5141 | 0.5253 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -8.1601 | -8.0046 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -5.5506 | -5.5161 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.8083 | -0.8569 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -2.0434 | -2.0575 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -3.2784 | -3.3109 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | 0.4036 | 0.3767 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -0.8772 | -0.9176 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -0.6165 | -0.9157 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 4.2514 | 4.2619 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -0.4747 | -0.4435 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 2.6731 | 2.6626 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 0.9248 | 0.9041 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 1.7483 | 1.7585 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 1.3881 | 1.3957 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.4500 | 0.4606 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 0.6213 | 0.6471 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 2.7109 | 2.7083 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -0.1780 | -0.1641 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -0.4558 | -0.4063 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | -0.7567 | -0.7500 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -0.6066 | -0.5623 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | 0.2820 | 0.3065 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 0.4103 | 0.4057 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 1.5372 | 1.5170 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.7667 | -0.7486 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.3602 | 0.3628 |
| MD | -0.08 | -0.08 | |||||||||
| MAD | 1.55 | 1.56 | |||||||||
| RMSD | 2.35 | 2.33 | |||||||||