Density functional: DSD-BLYP
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 | 3.9033 | 3.9613 | 4.0891 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 0.3448 | 0.5269 | 0.4593 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | -1.7476 | -1.7464 | -1.7251 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | -1.0489 | -1.2292 | -0.9992 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -3.3946 | -3.3522 | -2.8667 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.4080 | -1.3987 | -1.0999 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.9597 | -1.0183 | -1.1117 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -2.3592 | -2.2135 | -2.4491 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | 1.1469 | 1.1364 | 1.0386 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -0.9997 | -1.0475 | -1.0885 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -0.2553 | -0.3509 | -0.3696 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 0.9724 | 0.3784 | 0.1754 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | -0.6894 | -0.6970 | -0.6534 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -0.5678 | -0.5672 | -0.4566 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 0.1086 | 0.1068 | 0.0733 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 0.1267 | 0.1168 | 0.0584 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | -0.0181 | -0.0100 | 0.0149 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.2985 | 0.3032 | 0.3236 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -0.4410 | -0.4504 | -0.3982 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 0.0365 | 0.1645 | 0.1081 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 0.4354 | 0.4353 | 0.4261 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -0.4792 | -0.4694 | -0.4342 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -0.0980 | -0.0568 | 0.0749 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 0.3425 | 0.3426 | 0.3658 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -0.5410 | -0.5284 | -0.3848 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -0.9103 | -0.9098 | -0.8223 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 0.9481 | 0.9410 | 0.9340 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 0.8935 | 0.7666 | 0.8409 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.2620 | -0.1387 | -0.2155 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | -0.3166 | -0.3132 | -0.3086 |
| MD | -0.23 | -0.24 | -0.21 | |||||||||
| MAD | 0.87 | 0.86 | 0.81 | |||||||||
| RMSD | 1.26 | 1.25 | 1.21 | |||||||||