Density functional: HCTH
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 | -2.88 | -3.39 | -4.31 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -23.77 | -24.51 | -26.78 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -6.90 | -7.04 | -7.35 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -6.90 | -7.04 | -7.35 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -3.47 | -3.54 | -4.84 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -3.47 | -3.54 | -4.84 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -7.43 | -8.15 | -7.95 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -6.92 | -8.35 | -8.45 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -7.31 | -7.50 | -7.82 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -14.45 | -14.64 | -15.18 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -9.45 | -11.18 | -11.15 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -13.20 | -14.22 | -15.57 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -4.94 | -6.42 | -6.58 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -4.94 | -6.42 | -6.58 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -4.06 | -3.74 | -4.56 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -4.06 | -3.74 | -4.56 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -2.46 | -4.82 | -5.72 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -2.46 | -4.82 | -5.72 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -3.16 | -3.32 | -4.75 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -3.16 | -3.32 | -4.75 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -4.94 | -6.84 | -5.81 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -2.66 | -4.73 | -8.16 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -2.71 | -2.68 | -2.49 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -3.75 | -3.76 | -7.62 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -6.29 | -8.14 | -8.95 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -4.88 | -6.50 | -6.33 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -5.93 | -6.14 | -7.20 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -1.39 | -2.17 | -1.67 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -6.45 | -6.63 | -7.82 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | 0.31 | 0.17 | -0.08 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -2.23 | -2.84 | -3.77 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 3.97 | 3.55 | 3.23 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | 0.18 | -0.76 | -1.68 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | 1.19 | 0.62 | 0.04 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -1.10 | -3.83 | -5.78 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -3.33 | -3.79 | -2.93 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -1.32 | -1.18 | -1.40 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -1.07 | -0.97 | -0.82 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -4.65 | -4.93 | -5.72 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -4.72 | -5.00 | -6.94 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -6.64 | -7.12 | -7.79 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -6.37 | -6.84 | -7.18 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -3.31 | -4.06 | -5.20 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -4.54 | -5.25 | -5.82 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -7.64 | -8.75 | -9.51 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -6.04 | -7.18 | -8.19 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -2.91 | -2.99 | -3.91 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -2.91 | -2.99 | -3.91 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -10.44 | -11.71 | -12.38 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -9.52 | -10.81 | -11.69 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -3.59 | -5.08 | -6.45 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -4.89 | -6.34 | -8.28 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -8.28 | -9.60 | -10.37 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -4.88 | -6.70 | -7.39 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -10.46 | -10.94 | -11.09 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -7.82 | -8.30 | -8.36 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -8.71 | -9.55 | -10.20 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -7.60 | -8.47 | -9.47 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -2.77 | -3.21 | -4.34 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -0.25 | -0.85 | -3.51 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -7.74 | -8.07 | -8.53 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -7.52 | -7.85 | -8.54 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -2.68 | -3.28 | -4.32 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -1.40 | -2.05 | -4.62 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -13.92 | -14.16 | -15.99 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -14.11 | -14.35 | -17.09 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -5.99 | -7.16 | -8.35 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -5.71 | -6.85 | -7.97 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -4.38 | -6.24 | -7.11 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -6.10 | -7.46 | -8.59 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -5.65 | -7.24 | -8.26 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -3.07 | -5.14 | -5.88 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -5.28 | -6.63 | -7.64 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -4.70 | -6.06 | -7.12 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -3.91 | -4.13 | -7.06 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -3.91 | -4.13 | -7.06 | ||
| MD | -5.30 | -6.10 | -7.05 | |||||||
| MAD | 5.45 | 6.22 | 7.14 | |||||||
| RMSD | 6.63 | 7.33 | 8.21 | |||||||