Density functional: MPW1B95
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 | 7.1849 | 7.2769 | 7.3248 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 3.3547 | 3.6435 | 3.4437 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 0.0804 | 0.0822 | 0.0968 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | -0.1711 | -0.4571 | -0.1525 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -4.7023 | -4.6350 | -4.3456 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -2.1651 | -2.1508 | -2.0510 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.6164 | -1.7093 | -1.7410 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -3.4507 | -3.2203 | -3.5061 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -4.6837 | -4.7003 | -4.7705 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -3.3789 | -3.4548 | -3.4507 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -0.7444 | -0.8959 | -0.8524 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -1.3505 | -2.2924 | -2.0638 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 1.7658 | 1.7539 | 1.7920 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 1.5335 | 1.5345 | 1.6102 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 0.0782 | 0.0753 | 0.0501 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -2.0192 | -2.0350 | -2.0753 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 2.0974 | 2.1103 | 2.1254 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 1.3294 | 1.3369 | 1.3503 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -0.4857 | -0.5005 | -0.4651 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 0.9567 | 1.1596 | 1.0264 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 0.4336 | 0.4334 | 0.4269 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | 1.2714 | 1.2870 | 1.3102 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 1.5096 | 1.5749 | 1.6325 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 0.7378 | 0.7380 | 0.7551 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 1.4507 | 1.4707 | 1.5600 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | 0.7957 | 0.7965 | 0.8551 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | -1.1111 | -1.1224 | -1.1246 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 0.0296 | -0.1717 | -0.0256 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.3727 | -0.1773 | -0.3239 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.7680 | 0.7734 | 0.7751 |
| MD | -0.03 | -0.05 | -0.03 | |||||||||
| MAD | 1.72 | 1.79 | 1.77 | |||||||||
| RMSD | 2.35 | 2.40 | 2.39 | |||||||||