Density functional: B3LYP
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 | 3.2587 | 3.4022 | 3.7553 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | -0.8550 | -0.4041 | -0.5095 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 0.9589 | 0.9618 | 1.0191 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 1.3351 | 0.8886 | 1.3312 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -4.4023 | -4.2986 | -3.3291 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.0874 | -1.0878 | -0.5424 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.8843 | -1.0465 | -1.3505 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -2.9232 | -2.5631 | -3.2159 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -7.0033 | -7.0293 | -7.3635 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -5.5418 | -5.6602 | -5.8382 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -2.0031 | -2.2669 | -2.4368 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 3.4621 | 1.8021 | 1.1457 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 1.1319 | 1.1130 | 1.2275 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -3.5791 | -3.5776 | -3.3147 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 4.3641 | 4.3595 | 4.2464 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 2.7109 | 2.6860 | 2.4688 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 1.6532 | 1.6735 | 1.7776 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.8421 | 0.8538 | 0.9337 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -0.8682 | -0.8916 | -0.8459 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 0.5601 | 0.8928 | 0.8448 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 3.8582 | 3.8579 | 3.8335 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -2.3745 | -2.3500 | -2.1984 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -2.6061 | -2.5034 | -2.1691 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | -0.3464 | -0.3461 | -0.2804 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -3.3637 | -3.3323 | -2.9786 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -3.2327 | -3.2315 | -3.0342 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 1.9499 | 1.9322 | 1.8839 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 3.0429 | 2.7129 | 2.8167 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.2819 | 0.0390 | -0.0888 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.8111 | 0.8197 | 0.8440 |
| MD | -0.38 | -0.42 | -0.38 | |||||||||
| MAD | 2.38 | 2.29 | 2.25 | |||||||||
| RMSD | 2.87 | 2.81 | 2.79 | |||||||||