Density functional: B1P86
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 | 4.4375 | 4.5383 | 4.7096 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | -1.9889 | -1.6710 | -1.8023 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | -2.2548 | -2.2527 | -2.2227 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 1.4583 | 1.1435 | 1.4545 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -5.0379 | -4.9675 | -4.4424 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.9768 | -2.0250 | -1.7805 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.1901 | -1.3282 | -1.4538 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -4.6818 | -4.4251 | -4.8152 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -9.6398 | -9.6582 | -9.8312 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -8.0969 | -8.1803 | -8.2552 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -6.4502 | -6.6719 | -6.7008 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -1.8352 | -3.2026 | -3.2689 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 1.6318 | 1.6180 | 1.6824 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -2.0303 | -2.0293 | -1.8896 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 4.0113 | 4.0080 | 3.9492 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 2.8070 | 2.7893 | 2.6788 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 1.2043 | 1.2187 | 1.2703 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.8704 | 0.8788 | 0.9189 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.7767 | 0.7600 | 0.7893 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 0.2566 | 0.5098 | 0.4226 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 4.2507 | 4.2505 | 4.2375 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -1.8823 | -1.8648 | -1.7892 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -2.4998 | -2.4260 | -2.2648 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | -0.9347 | -0.9344 | -0.8997 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -2.4015 | -2.3790 | -2.1960 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -1.0956 | -1.0948 | -0.9899 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 1.7762 | 1.7636 | 1.7411 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 2.7239 | 2.4725 | 2.5888 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.6138 | -0.3690 | -0.4963 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.3339 | 0.3400 | 0.3514 |
| MD | -0.94 | -0.97 | -0.94 | |||||||||
| MAD | 2.70 | 2.73 | 2.73 | |||||||||
| RMSD | 3.50 | 3.53 | 3.54 | |||||||||