Density functional: BHLYP
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 | -10.7399 | -10.6203 | -10.3614 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | -1.5005 | -1.1248 | -1.2460 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | -12.9873 | -12.9848 | -12.9413 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | -3.7680 | -4.1400 | -3.7438 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -7.3796 | -7.2924 | -6.5018 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -5.0170 | -5.0006 | -4.5642 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.8737 | -2.0001 | -2.2171 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -2.8515 | -2.5481 | -3.0601 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -6.1172 | -6.1388 | -6.3766 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -3.7416 | -3.8402 | -3.9551 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -4.9538 | -5.1599 | -5.2593 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 0.7522 | -0.5548 | -0.9888 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 2.7129 | 2.6972 | 2.7857 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -4.5926 | -4.5914 | -4.3844 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 7.3316 | 7.3278 | 7.2470 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 2.6010 | 2.5804 | 2.4295 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 4.7307 | 4.7475 | 4.8174 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 2.8053 | 2.8150 | 2.8697 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -1.9917 | -2.0110 | -1.9548 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 4.3246 | 4.5946 | 4.5231 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 9.3518 | 9.3516 | 9.3328 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | 1.6506 | 1.6709 | 1.7723 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -1.8612 | -1.7760 | -1.5244 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | -4.2615 | -4.2613 | -4.2119 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -3.5435 | -3.5174 | -3.2442 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -0.3311 | -0.3301 | -0.1725 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 0.2862 | 0.2716 | 0.2424 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 0.6923 | 0.4244 | 0.5367 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | 1.5193 | 1.7796 | 1.6535 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 1.9254 | 1.9325 | 1.9478 |
| MD | -1.23 | -1.26 | -1.22 | |||||||||
| MAD | 3.94 | 3.94 | 3.90 | |||||||||
| RMSD | 4.97 | 4.98 | 4.90 | |||||||||