Density functional: mPW1LYP
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | h | n2o | n2ohts | -1 | -1 | 1 | 17.7 | -5.82 | -6.18 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -6.72 | -7.24 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -9.35 | -9.45 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -9.35 | -9.45 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -4.78 | -4.84 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -4.78 | -4.84 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -7.67 | -8.18 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -7.58 | -8.59 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -8.24 | -8.37 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -7.65 | -7.78 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -7.25 | -8.47 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -7.74 | -8.46 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -5.54 | -6.59 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -5.54 | -6.59 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -3.36 | -3.13 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -3.36 | -3.13 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -4.17 | -5.84 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -4.17 | -5.84 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -4.24 | -4.35 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -4.24 | -4.35 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -6.68 | -8.02 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -1.66 | -3.12 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -3.64 | -3.62 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -1.93 | -1.94 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -6.21 | -7.52 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -5.19 | -6.33 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -4.28 | -4.43 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -1.53 | -2.08 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -6.50 | -6.62 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | 0.18 | 0.09 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -3.54 | -3.97 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 1.35 | 1.05 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -2.14 | -2.80 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | -0.04 | -0.43 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -0.44 | -2.37 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -3.17 | -3.50 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -0.56 | -0.47 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | 0.88 | 0.95 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -6.56 | -6.76 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -3.35 | -3.55 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -3.70 | -4.04 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -8.12 | -8.45 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -2.95 | -3.48 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -5.04 | -5.54 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -3.05 | -3.84 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -5.28 | -6.08 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -5.10 | -5.15 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -5.10 | -5.15 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -4.33 | -5.23 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -5.58 | -6.48 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -2.81 | -3.86 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -1.70 | -2.72 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -3.11 | -4.05 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -4.60 | -5.89 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -6.22 | -6.55 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -10.58 | -10.92 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -5.91 | -6.50 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -3.98 | -4.59 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -3.52 | -3.83 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -1.80 | -2.22 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -6.35 | -6.59 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -6.09 | -6.33 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -3.99 | -4.41 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -1.23 | -1.68 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -7.42 | -7.59 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -4.37 | -4.54 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -2.31 | -3.14 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -4.25 | -5.05 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -1.17 | -2.48 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -4.03 | -5.00 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -1.76 | -2.89 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -1.91 | -3.38 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -1.97 | -2.92 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -3.05 | -4.01 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | 0.29 | 0.14 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | 0.29 | 0.14 | ||
| MD | -4.19 | -4.76 | |||||||
| MAD | 4.27 | 4.82 | |||||||
| RMSD | 4.90 | 5.40 | |||||||