Density functional: B1B95
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 | 9.0946 | 9.2483 | 9.4296 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 2.9149 | 3.3972 | 3.1281 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 2.3046 | 2.3077 | 2.3445 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 0.9346 | 0.4572 | 0.9854 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -4.0625 | -3.9499 | -3.2059 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.4218 | -1.3956 | -1.0427 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.3115 | -1.4661 | -1.6020 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -3.1807 | -2.7969 | -3.3429 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -4.3588 | -4.3865 | -4.5675 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -3.2494 | -3.3761 | -3.4216 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | 0.1848 | -0.0672 | -0.0596 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 0.3775 | -1.1767 | -1.1825 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 1.4121 | 1.3921 | 1.4758 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 1.0370 | 1.0385 | 1.2248 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 0.3865 | 0.3816 | 0.3187 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -1.3595 | -1.3859 | -1.4940 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 1.7460 | 1.7675 | 1.8127 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 1.0012 | 1.0136 | 1.0511 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -0.3225 | -0.3474 | -0.2691 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 0.4620 | 0.8001 | 0.6184 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 0.3102 | 0.3099 | 0.2937 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | 0.6479 | 0.6740 | 0.7403 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 0.8083 | 0.9174 | 1.1063 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 0.7016 | 0.7019 | 0.7437 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 0.8584 | 0.8918 | 1.1250 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | 0.3354 | 0.3366 | 0.4811 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | -0.8950 | -0.9138 | -0.9263 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 0.3890 | 0.0537 | 0.2680 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.5392 | -0.2136 | -0.4327 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.7448 | 0.7539 | 0.7616 |
| MD | 0.20 | 0.17 | 0.21 | |||||||||
| MAD | 1.58 | 1.60 | 1.65 | |||||||||
| RMSD | 2.39 | 2.42 | 2.45 | |||||||||