Density functional: TPSS
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 | -9.55 | -9.85 | -10.05 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -22.26 | -22.66 | -23.12 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -14.25 | -14.32 | -14.39 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -14.25 | -14.32 | -14.39 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -10.17 | -10.23 | -10.45 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -10.17 | -10.23 | -10.45 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -12.96 | -13.40 | -13.25 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -14.28 | -15.04 | -14.81 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -11.90 | -12.06 | -12.09 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -22.21 | -22.37 | -22.44 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -11.11 | -12.18 | -11.94 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -16.79 | -17.55 | -17.59 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -10.25 | -10.97 | -10.75 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -10.25 | -10.97 | -10.75 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -8.11 | -7.88 | -8.14 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -8.11 | -7.88 | -8.14 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -8.30 | -9.47 | -9.56 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -8.30 | -9.47 | -9.56 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -8.31 | -8.25 | -8.55 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -8.31 | -8.25 | -8.55 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -10.92 | -11.85 | -11.46 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -5.98 | -6.99 | -7.26 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -6.68 | -6.61 | -6.71 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -6.69 | -6.57 | -7.04 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -10.89 | -11.83 | -11.75 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -11.25 | -12.05 | -11.77 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -9.61 | -9.59 | -9.83 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -6.76 | -7.00 | -6.77 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -11.70 | -11.78 | -12.08 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | -2.55 | -2.61 | -2.67 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -8.26 | -8.57 | -8.69 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 0.67 | 0.44 | 0.46 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -6.23 | -6.75 | -6.91 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | -2.03 | -2.32 | -2.38 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -3.04 | -4.74 | -4.96 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -5.16 | -5.46 | -5.32 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -0.65 | -0.59 | -0.65 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -0.84 | -0.80 | -0.77 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -10.60 | -10.72 | -10.90 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -6.23 | -6.35 | -6.71 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -6.62 | -6.85 | -6.98 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -14.40 | -14.62 | -14.67 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -4.55 | -5.00 | -5.22 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -9.70 | -10.13 | -10.19 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -7.04 | -7.82 | -7.80 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -9.57 | -10.36 | -10.43 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -9.02 | -9.05 | -9.34 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -9.02 | -9.05 | -9.34 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -10.67 | -11.39 | -11.38 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -11.25 | -11.98 | -12.03 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -5.14 | -6.04 | -6.28 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -5.92 | -6.79 | -7.06 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -7.41 | -8.42 | -8.39 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -9.02 | -10.28 | -10.22 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -9.87 | -10.09 | -10.06 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -16.45 | -16.67 | -16.63 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -8.89 | -9.46 | -9.44 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -7.90 | -8.49 | -8.59 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -7.67 | -7.97 | -8.28 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -4.38 | -4.75 | -5.29 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -12.53 | -12.68 | -12.78 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -8.27 | -8.42 | -8.56 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -8.33 | -8.65 | -8.88 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -4.25 | -4.59 | -5.07 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -13.43 | -13.54 | -13.93 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -13.22 | -13.33 | -13.86 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -5.99 | -6.76 | -6.96 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -5.73 | -6.48 | -6.65 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -4.86 | -6.10 | -6.19 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -5.72 | -6.71 | -6.88 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -4.93 | -6.12 | -6.24 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -5.86 | -7.30 | -7.32 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -4.89 | -5.81 | -5.93 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -6.94 | -7.87 | -8.00 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -4.99 | -5.20 | -5.85 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -4.99 | -5.20 | -5.85 | ||
| MD | -8.61 | -9.08 | -9.21 | |||||||
| MAD | 8.63 | 9.09 | 9.22 | |||||||
| RMSD | 9.58 | 9.99 | 10.09 | |||||||