Density functional: revTPSSh
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 | -7.87 | -8.12 | -8.25 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -17.41 | -17.76 | -18.09 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -11.28 | -11.35 | -11.38 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -11.28 | -11.35 | -11.38 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -8.95 | -9.00 | -9.19 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -8.95 | -9.00 | -9.19 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -9.32 | -9.71 | -9.54 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -12.32 | -13.05 | -12.74 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -9.40 | -9.53 | -9.54 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -17.34 | -17.48 | -17.52 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -8.41 | -9.37 | -9.11 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -12.44 | -13.07 | -13.17 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -8.04 | -8.75 | -8.43 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -8.04 | -8.75 | -8.43 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -6.20 | -6.04 | -6.22 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -6.20 | -6.04 | -6.22 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -6.09 | -7.24 | -7.24 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -6.09 | -7.24 | -7.24 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -6.21 | -6.25 | -6.45 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -6.21 | -6.25 | -6.45 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -9.11 | -10.03 | -9.54 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -3.06 | -4.06 | -4.22 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -5.57 | -5.54 | -5.59 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -3.78 | -3.76 | -4.11 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -8.42 | -9.33 | -9.10 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -8.60 | -9.39 | -9.01 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -7.23 | -7.27 | -7.39 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -5.01 | -5.32 | -5.02 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -10.11 | -10.19 | -10.40 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | -2.26 | -2.32 | -2.35 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -7.70 | -7.99 | -8.03 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 0.12 | -0.08 | -0.05 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -6.46 | -6.95 | -6.99 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | -1.62 | -1.91 | -1.90 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -2.41 | -3.88 | -4.01 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -2.90 | -3.18 | -3.06 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -0.72 | -0.66 | -0.71 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -0.79 | -0.74 | -0.73 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -10.38 | -10.51 | -10.62 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -3.82 | -3.95 | -4.23 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -3.14 | -3.36 | -3.40 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -14.12 | -14.34 | -14.32 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -2.33 | -2.70 | -2.82 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -8.70 | -9.06 | -9.07 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -3.44 | -4.06 | -4.04 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -7.95 | -8.59 | -8.61 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -7.70 | -7.73 | -7.92 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -7.70 | -7.73 | -7.92 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -6.23 | -6.85 | -6.77 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -7.71 | -8.34 | -8.30 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -3.68 | -4.43 | -4.68 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -3.50 | -4.24 | -4.53 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -3.66 | -4.49 | -4.46 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -7.75 | -8.82 | -8.70 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -6.30 | -6.52 | -6.44 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -17.23 | -17.45 | -17.36 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -3.98 | -4.43 | -4.42 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -6.52 | -7.00 | -7.06 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -6.91 | -7.15 | -7.41 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -2.69 | -3.01 | -3.46 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -12.19 | -12.35 | -12.37 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -3.18 | -3.33 | -3.39 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -7.58 | -7.87 | -8.03 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -1.82 | -2.13 | -2.51 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -7.25 | -7.36 | -7.70 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -9.61 | -9.73 | -10.19 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -4.23 | -4.86 | -5.00 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -1.78 | -2.39 | -2.52 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -3.42 | -4.46 | -4.50 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -1.60 | -2.40 | -2.55 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -1.74 | -2.72 | -2.81 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -4.25 | -5.46 | -5.42 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -1.81 | -2.57 | -2.64 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -4.94 | -5.70 | -5.79 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -2.94 | -3.06 | -3.66 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -2.94 | -3.06 | -3.66 | ||
| MD | -6.45 | -6.87 | -6.94 | |||||||
| MAD | 6.46 | 6.87 | 6.94 | |||||||
| RMSD | 7.52 | 7.86 | 7.90 | |||||||