Density functional: TPSS
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 | 12.7202 | 12.8215 | 13.0719 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 1.2369 | 1.5564 | 1.4872 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 10.2893 | 10.2914 | 10.3313 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 5.6189 | 5.3024 | 5.5984 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -4.8737 | -4.8038 | -4.1420 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | 0.0297 | -0.0279 | 0.3542 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | 0.3884 | 0.2451 | 0.0431 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -2.8398 | -2.5804 | -3.0447 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -9.1415 | -9.1600 | -9.4041 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -8.9741 | -9.0579 | -9.1905 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -4.1803 | -4.4096 | -4.5135 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 2.0759 | 0.6746 | 0.3209 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | -0.2297 | -0.2437 | -0.1628 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -4.3718 | -4.3708 | -4.1905 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 7.7626 | 7.7593 | 7.6769 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 5.1550 | 5.1371 | 4.9761 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 2.6075 | 2.6221 | 2.7008 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.5998 | 0.6083 | 0.6679 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.7832 | 0.7664 | 0.7855 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 1.5455 | 1.8038 | 1.7669 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 6.6024 | 6.6022 | 6.5854 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -0.9255 | -0.9078 | -0.7929 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -3.3562 | -3.2816 | -3.0487 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | -4.2396 | -4.2393 | -4.1932 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -4.1189 | -4.0962 | -3.8511 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -0.1322 | -0.1314 | 0.0026 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | -0.2404 | -0.2531 | -0.2916 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 0.8217 | 0.5653 | 0.6423 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | 0.9456 | 1.1955 | 1.0990 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 2.0077 | 2.0139 | 2.0329 |
| MD | 0.45 | 0.41 | 0.44 | |||||||||
| MAD | 3.63 | 3.58 | 3.57 | |||||||||
| RMSD | 4.94 | 4.93 | 4.95 | |||||||||