Density functional: B2PLYP
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 | 4.6719 | 4.7563 | 4.8921 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 0.0052 | 0.2702 | 0.1524 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | -0.3476 | -0.3458 | -0.3211 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | -0.0135 | -0.2758 | 0.0000 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -3.4699 | -3.4082 | -2.9569 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -0.9597 | -0.9463 | -0.7251 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.8492 | -0.9362 | -1.0501 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -2.4944 | -2.2804 | -2.6112 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -1.8984 | -1.9136 | -2.0475 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -2.6345 | -2.7041 | -2.7575 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -0.7171 | -0.8589 | -0.8971 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 1.7608 | 0.8691 | 0.7160 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | -0.3021 | -0.3131 | -0.2602 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -1.3999 | -1.3991 | -1.2802 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 1.3375 | 1.3349 | 1.2890 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 0.8988 | 0.8842 | 0.8004 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 0.4388 | 0.4506 | 0.4886 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.4268 | 0.4337 | 0.4638 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -0.5012 | -0.5148 | -0.4798 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 0.0927 | 0.2808 | 0.2099 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 1.3661 | 1.3659 | 1.3552 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -1.2345 | -1.2202 | -1.1647 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -0.8466 | -0.7866 | -0.6524 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 0.3258 | 0.3260 | 0.3543 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -1.3505 | -1.3321 | -1.1782 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -1.7257 | -1.7250 | -1.6345 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 1.3878 | 1.3774 | 1.3626 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 1.7339 | 1.5472 | 1.6413 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.3342 | -0.1528 | -0.2539 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.0119 | 0.0170 | 0.0248 |
| MD | -0.22 | -0.24 | -0.22 | |||||||||
| MAD | 1.18 | 1.17 | 1.13 | |||||||||
| RMSD | 1.58 | 1.55 | 1.54 | |||||||||