Density functional: TPSS1KCIS
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 | -5.08 | -5.47 | -5.59 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -14.32 | -14.88 | -15.33 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -9.33 | -9.44 | -9.46 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -9.33 | -9.44 | -9.46 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -5.10 | -5.15 | -5.49 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -5.10 | -5.15 | -5.49 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -7.89 | -8.43 | -8.16 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -9.58 | -10.66 | -10.15 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -7.78 | -7.92 | -7.96 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -13.12 | -13.26 | -13.36 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -8.10 | -9.42 | -9.00 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -11.43 | -12.21 | -12.49 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -6.92 | -8.04 | -7.48 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -6.92 | -8.04 | -7.48 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -5.29 | -5.05 | -5.35 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -5.29 | -5.05 | -5.35 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -5.12 | -6.91 | -7.01 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -5.12 | -6.91 | -7.01 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -5.45 | -5.57 | -6.06 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -5.45 | -5.57 | -6.06 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -7.57 | -9.01 | -8.12 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -2.92 | -4.48 | -5.01 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -4.65 | -4.63 | -4.65 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -3.64 | -3.65 | -4.55 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -7.71 | -9.11 | -8.68 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -7.14 | -8.37 | -7.71 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -6.56 | -6.72 | -6.83 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -3.45 | -4.04 | -3.49 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -7.02 | -7.15 | -7.43 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | -0.51 | -0.61 | -0.64 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -3.78 | -4.24 | -4.27 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 2.21 | 1.89 | 1.94 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -1.93 | -2.63 | -2.63 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | 0.78 | 0.36 | 0.36 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -1.65 | -3.72 | -3.95 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -2.89 | -3.24 | -3.06 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -0.44 | -0.34 | -0.44 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -0.16 | -0.08 | -0.05 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -6.25 | -6.45 | -6.63 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -4.58 | -4.79 | -5.26 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -4.23 | -4.59 | -4.57 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -9.05 | -9.41 | -9.31 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -3.10 | -3.66 | -3.75 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -5.17 | -5.71 | -5.65 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -4.45 | -5.29 | -5.27 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -7.11 | -7.97 | -8.01 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -4.21 | -4.27 | -4.49 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -4.21 | -4.27 | -4.49 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -6.64 | -7.60 | -7.38 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -7.78 | -8.75 | -8.59 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -3.59 | -4.72 | -5.13 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -4.00 | -5.10 | -5.67 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -4.68 | -5.70 | -5.72 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -6.52 | -7.92 | -7.74 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -6.91 | -7.27 | -7.09 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -11.37 | -11.73 | -11.53 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -6.58 | -7.21 | -7.22 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -5.64 | -6.30 | -6.39 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -3.29 | -3.63 | -4.05 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -2.23 | -2.69 | -3.46 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -7.07 | -7.32 | -7.31 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -5.84 | -6.09 | -6.14 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -3.80 | -4.25 | -4.49 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -2.27 | -2.76 | -3.39 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -8.98 | -9.16 | -9.78 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -8.45 | -8.63 | -9.49 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -3.88 | -4.77 | -4.94 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -4.44 | -5.31 | -5.46 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -2.81 | -4.23 | -4.21 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -4.38 | -5.43 | -5.66 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -3.06 | -4.28 | -4.44 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -3.65 | -5.24 | -5.14 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -3.09 | -4.11 | -4.20 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -4.70 | -5.73 | -5.83 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -2.76 | -2.90 | -3.97 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -2.76 | -2.90 | -3.97 | ||
| MD | -5.32 | -5.93 | -6.04 | |||||||
| MAD | 5.40 | 5.99 | 6.10 | |||||||
| RMSD | 6.08 | 6.64 | 6.70 | |||||||