Density functional: O3LYP
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 | n2ohts | -1 | -1 | 1 | 17.7 | -7.59 | -7.93 | -8.04 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -25.34 | -25.83 | -26.20 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -12.62 | -12.71 | -12.73 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -12.62 | -12.71 | -12.73 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -8.36 | -8.42 | -8.68 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -8.36 | -8.42 | -8.68 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -9.17 | -9.67 | -9.42 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -10.87 | -11.84 | -11.37 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -9.73 | -9.88 | -9.89 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -15.35 | -15.51 | -15.56 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -8.45 | -9.69 | -9.32 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -10.63 | -11.41 | -11.62 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -5.14 | -6.13 | -5.61 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -5.14 | -6.13 | -5.61 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -3.77 | -3.55 | -3.80 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -3.77 | -3.55 | -3.80 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -2.71 | -4.30 | -4.37 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -2.71 | -4.30 | -4.37 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -3.38 | -3.46 | -3.79 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -3.38 | -3.46 | -3.79 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -5.63 | -6.91 | -6.14 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -1.79 | -3.17 | -3.49 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -3.01 | -2.99 | -3.03 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -2.85 | -2.85 | -3.41 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -6.38 | -7.63 | -7.21 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -4.57 | -5.67 | -5.07 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -5.49 | -5.60 | -5.69 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | 1.26 | 0.77 | 1.24 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -10.11 | -10.22 | -10.45 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | 0.24 | 0.15 | 0.12 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -5.62 | -6.02 | -6.03 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 3.41 | 3.13 | 3.19 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -3.03 | -3.68 | -3.65 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | 0.54 | 0.15 | 0.18 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -2.92 | -4.84 | -4.98 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | 0.14 | -0.20 | -0.07 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -1.88 | -1.80 | -1.88 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -0.64 | -0.57 | -0.55 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -6.34 | -6.52 | -6.65 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -8.43 | -8.61 | -8.99 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -9.66 | -9.98 | -9.95 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -7.07 | -7.38 | -7.29 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -7.24 | -7.75 | -7.81 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -6.14 | -6.62 | -6.56 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -9.30 | -10.09 | -10.03 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -7.70 | -8.51 | -8.50 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -7.40 | -7.45 | -7.64 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -7.40 | -7.45 | -7.64 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -11.58 | -12.43 | -12.23 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -11.06 | -11.92 | -11.76 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -5.81 | -6.82 | -7.19 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -6.81 | -7.79 | -8.29 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -9.59 | -10.60 | -10.56 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -6.48 | -7.82 | -7.60 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -11.45 | -11.76 | -11.61 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -7.27 | -7.58 | -7.41 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -10.83 | -11.41 | -11.39 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -8.47 | -9.07 | -9.12 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -5.34 | -5.65 | -6.00 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -5.24 | -5.65 | -6.27 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -8.51 | -8.73 | -8.72 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -11.88 | -12.10 | -12.13 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -5.68 | -6.07 | -6.27 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -6.64 | -7.07 | -7.57 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -14.61 | -14.76 | -15.26 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -13.24 | -13.40 | -14.08 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -7.23 | -8.04 | -8.17 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -8.27 | -9.06 | -9.18 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -5.83 | -7.16 | -7.13 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -8.58 | -9.59 | -9.77 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -7.86 | -9.06 | -9.15 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -5.17 | -6.69 | -6.56 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -7.68 | -8.64 | -8.68 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -6.71 | -7.68 | -7.73 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -6.25 | -6.38 | -7.25 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -6.25 | -6.38 | -7.25 | ||
| MD | -6.90 | -7.45 | -7.52 | |||||||
| MAD | 7.05 | 7.57 | 7.65 | |||||||
| RMSD | 8.10 | 8.58 | 8.65 | |||||||