Density functional: TPSSh
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 | -8.14 | -8.42 | -8.59 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -16.24 | -16.62 | -17.00 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -11.81 | -11.88 | -11.94 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -11.81 | -11.88 | -11.94 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -8.93 | -8.99 | -9.19 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -8.93 | -8.99 | -9.19 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -10.31 | -10.75 | -10.58 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -10.80 | -11.57 | -11.29 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -9.93 | -10.08 | -10.10 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -15.03 | -15.19 | -15.24 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -8.23 | -9.27 | -9.02 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -12.10 | -12.81 | -12.87 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -7.70 | -8.44 | -8.15 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -7.70 | -8.44 | -8.15 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -6.11 | -5.91 | -6.13 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -6.11 | -5.91 | -6.13 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -6.22 | -7.41 | -7.40 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -6.22 | -7.41 | -7.40 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -6.49 | -6.48 | -6.69 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -6.49 | -6.48 | -6.69 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -8.83 | -9.78 | -9.32 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -3.23 | -4.26 | -4.40 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -5.56 | -5.52 | -5.59 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -4.05 | -3.99 | -4.35 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -8.39 | -9.34 | -9.17 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -8.23 | -9.05 | -8.70 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -7.39 | -7.41 | -7.58 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -4.26 | -4.54 | -4.27 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -10.50 | -10.58 | -10.83 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | -1.49 | -1.55 | -1.59 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -7.46 | -7.77 | -7.85 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 1.11 | 0.89 | 0.92 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -5.88 | -6.40 | -6.50 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | -0.50 | -0.81 | -0.82 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -2.19 | -3.83 | -3.97 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -3.16 | -3.47 | -3.34 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -0.58 | -0.51 | -0.57 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -0.21 | -0.16 | -0.14 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -9.55 | -9.68 | -9.82 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -5.21 | -5.34 | -5.64 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -4.67 | -4.90 | -4.99 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -12.75 | -12.98 | -13.00 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -3.80 | -4.22 | -4.40 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -8.71 | -9.12 | -9.16 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -4.58 | -5.32 | -5.28 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -7.65 | -8.40 | -8.43 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -8.47 | -8.50 | -8.75 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -8.47 | -8.50 | -8.75 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -7.12 | -7.81 | -7.76 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -8.21 | -8.90 | -8.91 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -3.94 | -4.78 | -4.99 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -4.51 | -5.34 | -5.58 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -4.74 | -5.70 | -5.66 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -7.09 | -8.30 | -8.20 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -7.15 | -7.38 | -7.32 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -14.82 | -15.05 | -14.98 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -6.24 | -6.78 | -6.75 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -6.25 | -6.80 | -6.87 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -6.94 | -7.23 | -7.50 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -3.82 | -4.18 | -4.66 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -11.11 | -11.27 | -11.33 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -6.10 | -6.25 | -6.35 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -7.50 | -7.81 | -8.00 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -3.53 | -3.86 | -4.27 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -8.95 | -9.06 | -9.41 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -9.53 | -9.64 | -10.11 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -4.48 | -5.20 | -5.37 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -3.92 | -4.62 | -4.76 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -3.43 | -4.61 | -4.67 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -3.78 | -4.71 | -4.87 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -3.05 | -4.17 | -4.27 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -4.20 | -5.57 | -5.57 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -3.15 | -4.02 | -4.11 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -5.23 | -6.10 | -6.21 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -3.49 | -3.67 | -4.26 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -3.49 | -3.67 | -4.26 | ||
| MD | -6.65 | -7.11 | -7.20 | |||||||
| MAD | 6.68 | 7.14 | 7.22 | |||||||
| RMSD | 7.48 | 7.87 | 7.94 | |||||||