Density functional: B3P86
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 | 6.8244 | 6.9306 | 7.1160 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | -1.6964 | -1.3617 | -1.4963 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 0.2396 | 0.2418 | 0.2741 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 2.1171 | 1.7856 | 2.1137 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -4.5018 | -4.4273 | -3.8626 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.2234 | -1.2656 | -1.0031 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.0725 | -1.2136 | -1.3540 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -4.6424 | -4.3730 | -4.7893 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -9.7357 | -9.7550 | -9.9409 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -8.3636 | -8.4514 | -8.5333 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -5.6401 | -5.8672 | -5.9068 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -1.0565 | -2.4622 | -2.5737 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 1.3418 | 1.3273 | 1.3962 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -2.0019 | -2.0009 | -1.8506 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 3.3355 | 3.3321 | 3.2689 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 2.7300 | 2.7114 | 2.5926 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 0.6055 | 0.6207 | 0.6763 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.4918 | 0.5006 | 0.5438 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.7281 | 0.7105 | 0.7420 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -0.5122 | -0.2492 | -0.3358 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 2.9917 | 2.9915 | 2.9776 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -2.5541 | -2.5357 | -2.4543 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -2.6270 | -2.5495 | -2.3747 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | -0.1859 | -0.1857 | -0.1483 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -2.4630 | -2.4394 | -2.2422 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -1.8160 | -1.8152 | -1.7023 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 1.9593 | 1.9460 | 1.9217 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 3.0770 | 2.8159 | 2.9338 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -1.0040 | -0.7497 | -0.8796 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.1137 | 0.1201 | 0.1325 |
| MD | -0.82 | -0.86 | -0.83 | |||||||||
| MAD | 2.59 | 2.59 | 2.60 | |||||||||
| RMSD | 3.50 | 3.52 | 3.55 | |||||||||