Density functional: mPWPW91
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 | -7.14 | -7.51 | -7.75 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -27.24 | -27.77 | -28.34 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -13.04 | -13.14 | -13.21 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -13.04 | -13.14 | -13.21 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -7.53 | -7.59 | -7.92 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -7.53 | -7.59 | -7.92 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -11.42 | -11.98 | -11.75 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -14.01 | -15.07 | -14.67 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -10.43 | -10.59 | -10.65 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -23.31 | -23.47 | -23.59 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -11.60 | -12.96 | -12.60 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -17.47 | -18.32 | -18.50 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -9.14 | -10.22 | -9.77 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -9.14 | -10.22 | -9.77 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -7.27 | -7.03 | -7.32 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -7.27 | -7.03 | -7.32 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -6.83 | -8.56 | -8.55 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -6.83 | -8.56 | -8.55 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -7.09 | -7.18 | -7.51 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -7.09 | -7.18 | -7.51 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -8.97 | -10.35 | -9.63 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -6.89 | -8.39 | -8.69 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -5.18 | -5.16 | -5.21 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -7.81 | -7.81 | -8.42 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -10.22 | -11.58 | -11.31 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -9.50 | -10.69 | -10.15 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -9.21 | -9.32 | -9.52 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -4.39 | -4.90 | -4.42 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -9.04 | -9.16 | -9.53 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | -1.76 | -1.86 | -1.92 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -4.65 | -5.09 | -5.21 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 1.70 | 1.40 | 1.42 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -1.89 | -2.59 | -2.73 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | -1.40 | -1.83 | -1.85 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -3.64 | -5.73 | -6.05 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -3.91 | -4.28 | -4.09 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -2.05 | -1.96 | -2.05 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -1.94 | -1.87 | -1.84 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -5.87 | -6.07 | -6.27 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -7.99 | -8.19 | -8.66 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -9.83 | -10.18 | -10.28 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -8.33 | -8.66 | -8.66 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -6.57 | -7.11 | -7.38 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -5.74 | -6.26 | -6.34 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -10.29 | -11.16 | -11.23 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -9.51 | -10.40 | -10.55 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -5.67 | -5.73 | -6.06 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -5.67 | -5.73 | -6.06 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -13.83 | -14.75 | -14.71 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -13.36 | -14.30 | -14.32 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -6.32 | -7.42 | -7.82 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -7.62 | -8.69 | -9.17 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -10.78 | -11.89 | -11.96 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -8.51 | -9.98 | -9.95 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -12.73 | -13.07 | -12.97 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -9.50 | -9.84 | -9.71 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -13.21 | -13.84 | -13.90 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -8.26 | -8.92 | -9.11 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -4.34 | -4.68 | -5.13 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -5.00 | -5.45 | -6.21 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -7.29 | -7.53 | -7.60 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -12.97 | -13.20 | -13.33 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -4.81 | -5.24 | -5.53 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -6.15 | -6.62 | -7.26 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -19.06 | -19.23 | -19.78 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -15.41 | -15.58 | -16.33 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -7.04 | -7.93 | -8.24 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -9.99 | -10.86 | -11.13 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -5.67 | -7.12 | -7.27 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -10.30 | -11.40 | -11.71 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -8.35 | -9.67 | -9.91 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -6.45 | -8.12 | -8.18 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -8.12 | -9.17 | -9.39 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -7.91 | -8.97 | -9.20 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -7.68 | -7.83 | -8.86 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -7.68 | -7.83 | -8.86 | ||
| MD | -8.54 | -9.14 | -9.30 | |||||||
| MAD | 8.58 | 9.18 | 9.33 | |||||||
| RMSD | 9.68 | 10.24 | 10.38 | |||||||