Density functional: τHCTH
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 | -3.06 | -3.60 | -3.86 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -22.05 | -22.86 | -23.71 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -5.69 | -5.87 | -5.91 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -5.69 | -5.87 | -5.91 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -3.14 | -3.23 | -3.82 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -3.14 | -3.23 | -3.82 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -7.12 | -7.73 | -7.51 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -8.37 | -9.73 | -9.27 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -6.11 | -6.32 | -6.39 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -14.17 | -14.39 | -14.55 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -10.94 | -12.42 | -12.19 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -14.24 | -14.98 | -15.81 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -7.18 | -8.62 | -8.09 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -7.18 | -8.62 | -8.09 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -6.14 | -6.05 | -6.27 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -6.14 | -6.05 | -6.27 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -6.02 | -8.11 | -8.90 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -6.02 | -8.11 | -8.90 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -6.48 | -6.84 | -7.63 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -6.48 | -6.84 | -7.63 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -8.20 | -9.95 | -8.98 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -3.65 | -5.54 | -7.09 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -5.25 | -5.34 | -5.22 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -4.78 | -5.08 | -6.63 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -8.04 | -9.95 | -9.60 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -8.06 | -9.67 | -8.96 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -7.69 | -8.10 | -8.22 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -3.06 | -3.87 | -3.17 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -6.69 | -6.92 | -7.37 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | 1.07 | 0.90 | 0.85 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -1.68 | -2.22 | -2.49 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 4.37 | 4.05 | 3.94 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | 0.19 | -0.87 | -0.92 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | 2.15 | 1.52 | 1.48 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -3.56 | -6.33 | -6.99 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -4.92 | -5.33 | -5.04 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -1.74 | -1.57 | -1.74 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -0.67 | -0.54 | -0.50 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -6.33 | -6.62 | -6.96 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -5.48 | -5.77 | -6.64 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -7.23 | -7.76 | -7.80 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -8.14 | -8.67 | -8.56 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -4.15 | -5.02 | -5.20 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -5.78 | -6.59 | -6.54 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -9.02 | -10.14 | -10.26 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -8.20 | -9.38 | -9.58 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -2.24 | -2.36 | -2.70 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -2.24 | -2.36 | -2.70 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -11.92 | -13.15 | -13.09 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -11.15 | -12.41 | -12.43 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -5.68 | -7.02 | -7.93 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -6.45 | -7.74 | -8.96 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -9.38 | -10.71 | -10.89 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -6.76 | -8.63 | -8.53 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -10.41 | -10.87 | -10.72 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -8.97 | -9.43 | -9.24 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -9.93 | -10.76 | -10.91 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -9.78 | -10.67 | -10.93 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -2.41 | -2.92 | -3.56 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -0.21 | -0.95 | -2.18 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -8.93 | -9.30 | -9.32 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -7.36 | -7.73 | -7.85 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -2.58 | -3.20 | -3.67 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -0.78 | -1.47 | -2.62 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -14.84 | -15.09 | -16.16 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -15.46 | -15.71 | -17.21 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -8.01 | -9.25 | -9.60 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -7.63 | -8.83 | -9.17 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -6.18 | -8.10 | -8.20 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -7.82 | -9.20 | -9.65 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -6.99 | -8.63 | -8.94 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -5.04 | -7.20 | -7.15 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -6.82 | -8.23 | -8.46 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -6.88 | -8.31 | -8.55 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -5.21 | -5.66 | -7.20 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -5.21 | -5.66 | -7.20 | ||
| MD | -6.36 | -7.18 | -7.48 | |||||||
| MAD | 6.56 | 7.35 | 7.64 | |||||||
| RMSD | 7.56 | 8.34 | 8.61 | |||||||