Density functional: revTPSS
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 | 14.4235 | 14.5372 | 14.7420 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 4.0869 | 4.4440 | 4.3161 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 13.5091 | 13.5114 | 13.5473 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 5.8213 | 5.4677 | 5.7985 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -5.3242 | -5.2415 | -4.6706 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -0.2677 | -0.2544 | 0.0348 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | 0.7460 | 0.6240 | 0.4304 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -1.8392 | -1.5512 | -2.0280 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -7.7776 | -7.7981 | -8.0194 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -8.0607 | -8.1545 | -8.2598 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -3.5334 | -3.7322 | -3.8401 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 1.5129 | 0.2482 | -0.0770 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | -0.7175 | -0.7324 | -0.6566 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -6.6725 | -6.6714 | -6.5088 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 10.8591 | 10.8555 | 10.7801 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 6.6902 | 6.6706 | 6.5245 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 4.1689 | 4.1849 | 4.2556 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 1.0326 | 1.0418 | 1.0958 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.0177 | -0.0008 | 0.0157 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 3.4660 | 3.7245 | 3.6703 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 10.0921 | 10.0919 | 10.0767 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | 1.8454 | 1.8648 | 1.9689 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -4.4615 | -4.3804 | -4.1819 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | -8.5456 | -8.5454 | -8.5034 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -5.9788 | -5.9540 | -5.7358 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | 1.8731 | 1.8740 | 1.9946 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | -2.2797 | -2.2937 | -2.3278 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | -1.5768 | -1.8333 | -1.7425 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | 2.4334 | 2.6827 | 2.5745 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 3.1363 | 3.1431 | 3.1598 |
| MD | 0.96 | 0.93 | 0.95 | |||||||||
| MAD | 4.76 | 4.74 | 4.72 | |||||||||
| RMSD | 6.09 | 6.10 | 6.10 | |||||||||