Density functional: BPBE
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 | 19.7677 | 19.9624 | 20.3593 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 1.8632 | 2.4777 | 2.2721 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 12.2616 | 12.2656 | 12.3326 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 5.9883 | 5.3798 | 5.9796 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -2.0032 | -1.8712 | -0.7264 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | 2.4062 | 2.3312 | 2.9667 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.6140 | -0.8793 | -1.1738 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -4.7956 | -4.2912 | -5.1348 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -6.5789 | -6.6147 | -7.0024 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -5.7687 | -5.9300 | -6.1182 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -0.0953 | -0.5109 | -0.6199 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 1.3326 | -1.1430 | -1.5191 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 0.0902 | 0.0630 | 0.2025 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 1.7648 | 1.7667 | 2.0751 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -0.8672 | -0.8736 | -1.0050 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -0.2735 | -0.3084 | -0.5572 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | -0.5937 | -0.5653 | -0.4478 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | -0.4527 | -0.4363 | -0.3454 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 1.4912 | 1.4583 | 1.5179 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -2.1977 | -1.7003 | -1.8524 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | -2.4625 | -2.4629 | -2.4918 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -4.6652 | -4.6308 | -4.4592 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 0.1331 | 0.2784 | 0.6472 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 4.9287 | 4.9292 | 5.0064 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 0.9118 | 0.9559 | 1.3636 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -3.1640 | -3.1625 | -2.9313 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 2.7934 | 2.7686 | 2.7162 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 4.3974 | 3.9037 | 4.1207 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -1.7450 | -1.2641 | -1.5070 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | -0.1410 | -0.1290 | -0.1024 |
| MD | 0.79 | 0.73 | 0.79 | |||||||||
| MAD | 3.22 | 3.18 | 3.32 | |||||||||
| RMSD | 5.15 | 5.13 | 5.27 | |||||||||