Density functional: MN15
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 | 4.8417 | 4.8422 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 3.4161 | 3.4166 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 1.9118 | 1.9119 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 0.3439 | 0.3436 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -6.7492 | -6.7485 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -4.2365 | -4.2363 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.0742 | -0.0750 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -1.5911 | -1.5912 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -3.6693 | -3.6699 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | 0.0987 | 0.0983 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -0.4305 | -0.4316 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -0.3998 | -0.4047 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 3.5196 | 3.5197 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 0.5989 | 0.5991 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 0.3985 | 0.3983 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -0.1517 | -0.1522 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 0.5502 | 0.5505 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 1.1398 | 1.1400 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.4472 | 0.4469 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -0.3685 | -0.3677 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | -0.3224 | -0.3224 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -1.0046 | -1.0042 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 0.8115 | 0.8120 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 1.1463 | 1.1463 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 0.6796 | 0.6799 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -0.5474 | -0.5473 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 2.2602 | 2.2600 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 3.1789 | 3.1782 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -1.5083 | -1.5077 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | -0.5896 | -0.5895 |
| MD | 0.12 | 0.12 | |||||||||
| MAD | 1.57 | 1.57 | |||||||||
| RMSD | 2.28 | 2.28 | |||||||||