Density functional: τHCTHhyb
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 | -2.00 | -2.30 | -2.41 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -13.50 | -13.93 | -14.30 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -3.57 | -3.65 | -3.67 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -3.57 | -3.65 | -3.67 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -1.75 | -1.80 | -2.06 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -1.75 | -1.80 | -2.06 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -4.03 | -4.47 | -4.26 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -7.79 | -8.65 | -8.25 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -4.16 | -4.28 | -4.31 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -10.13 | -10.25 | -10.32 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -9.38 | -10.47 | -10.14 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -10.74 | -11.41 | -11.63 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -6.30 | -7.19 | -6.74 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -6.30 | -7.19 | -6.74 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -4.84 | -4.64 | -4.88 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -4.84 | -4.64 | -4.88 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -5.21 | -6.62 | -6.74 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -5.21 | -6.62 | -6.74 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -5.33 | -5.40 | -5.76 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -5.33 | -5.40 | -5.76 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -7.37 | -8.51 | -7.82 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -2.87 | -4.10 | -4.50 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -4.40 | -4.38 | -4.41 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -3.54 | -3.54 | -4.17 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -7.14 | -8.26 | -7.91 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -6.34 | -7.33 | -6.80 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -6.09 | -6.20 | -6.29 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -1.90 | -2.35 | -1.92 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -4.15 | -4.25 | -4.47 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | 1.48 | 1.40 | 1.38 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -0.37 | -0.73 | -0.76 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 3.14 | 2.89 | 2.93 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | 1.12 | 0.55 | 0.55 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | 1.74 | 1.40 | 1.40 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -3.49 | -5.18 | -5.37 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -2.91 | -3.20 | -3.08 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -1.98 | -1.90 | -1.97 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -0.18 | -0.12 | -0.10 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -4.20 | -4.37 | -4.50 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -5.17 | -5.34 | -5.70 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -5.80 | -6.08 | -6.07 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -5.41 | -5.69 | -5.61 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -4.46 | -4.91 | -4.98 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -2.85 | -3.28 | -3.24 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -6.74 | -7.42 | -7.40 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -7.86 | -8.56 | -8.59 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -0.84 | -0.89 | -1.06 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -0.84 | -0.89 | -1.06 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -8.68 | -9.44 | -9.27 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -9.11 | -9.88 | -9.75 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -5.95 | -6.84 | -7.20 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -5.31 | -6.18 | -6.66 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -6.92 | -7.79 | -7.79 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -6.70 | -7.86 | -7.70 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -8.13 | -8.41 | -8.27 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -7.11 | -7.40 | -7.24 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -8.41 | -8.92 | -8.92 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -7.98 | -8.51 | -8.58 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -0.41 | -0.68 | -1.02 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -1.60 | -1.97 | -2.57 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -4.89 | -5.08 | -5.07 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -6.83 | -7.03 | -7.06 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -1.04 | -1.39 | -1.59 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -1.78 | -2.16 | -2.66 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -11.58 | -11.72 | -12.21 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -10.51 | -10.65 | -11.32 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -6.54 | -7.25 | -7.39 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -6.68 | -7.38 | -7.51 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -5.08 | -6.25 | -6.25 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -6.77 | -7.64 | -7.84 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -5.59 | -6.63 | -6.74 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -4.83 | -6.15 | -6.07 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -5.54 | -6.37 | -6.44 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -6.32 | -7.17 | -7.24 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -3.96 | -4.06 | -4.90 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -3.96 | -4.06 | -4.90 | ||
| MD | -4.91 | -5.40 | -5.49 | |||||||
| MAD | 5.11 | 5.57 | 5.65 | |||||||
| RMSD | 5.83 | 6.33 | 6.39 | |||||||