Density functional: PBE1KCIS
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 | 9.6619 | 9.8093 | 10.0077 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | -0.5340 | -0.0713 | -0.3258 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 0.3993 | 0.4023 | 0.4404 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 1.7961 | 1.3381 | 1.8981 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -2.6027 | -2.4946 | -1.5771 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | 0.1120 | 0.1401 | 0.6446 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.9893 | -2.1370 | -2.2683 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -5.0565 | -4.6893 | -5.2121 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -7.7846 | -7.8112 | -7.9774 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -6.5543 | -6.6757 | -6.7125 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -3.3744 | -3.6150 | -3.5804 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -2.3147 | -3.7819 | -3.8365 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 1.1322 | 1.1130 | 1.1990 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 2.3354 | 2.3369 | 2.5410 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -1.2055 | -1.2102 | -1.2681 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -1.7297 | -1.7550 | -1.8504 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 0.5242 | 0.5449 | 0.5823 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.7746 | 0.7865 | 0.8186 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.6057 | 0.5819 | 0.6906 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -0.9209 | -0.5975 | -0.7930 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | -1.2037 | -1.2040 | -1.2206 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -2.7977 | -2.7727 | -2.7190 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 0.5846 | 0.6892 | 0.9046 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 4.5174 | 4.5178 | 4.5594 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 1.5876 | 1.6197 | 1.8763 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -2.1820 | -2.1808 | -2.0184 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 2.4620 | 2.4440 | 2.4379 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 3.9072 | 3.5863 | 3.8132 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -1.6955 | -1.3840 | -1.6116 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | -0.2504 | -0.2417 | -0.2363 |
| MD | -0.39 | -0.42 | -0.36 | |||||||||
| MAD | 2.42 | 2.42 | 2.52 | |||||||||
| RMSD | 3.31 | 3.34 | 3.42 | |||||||||