Density functional: rPW86PBE
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 | -6.80 | -7.02 | -7.21 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -22.92 | -23.21 | -23.61 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -12.90 | -12.95 | -13.02 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -12.90 | -12.95 | -13.02 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -6.19 | -6.24 | -6.42 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -6.19 | -6.24 | -6.42 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -12.68 | -13.03 | -12.92 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -14.77 | -15.37 | -15.21 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -11.47 | -11.61 | -11.63 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -23.86 | -24.00 | -24.05 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -13.57 | -14.41 | -14.25 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -19.35 | -19.95 | -20.01 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -11.17 | -11.73 | -11.57 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -11.17 | -11.73 | -11.57 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -8.14 | -7.98 | -8.16 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -8.14 | -7.98 | -8.16 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -8.41 | -9.33 | -9.42 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -8.41 | -9.33 | -9.42 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -7.91 | -7.89 | -8.10 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -7.91 | -7.89 | -8.10 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -10.19 | -10.92 | -10.63 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -9.19 | -9.98 | -10.20 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -5.56 | -5.52 | -5.58 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -9.17 | -9.10 | -9.44 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -12.02 | -12.76 | -12.73 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -11.51 | -12.14 | -11.93 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -9.78 | -9.77 | -9.96 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -7.19 | -7.37 | -7.20 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -7.82 | -7.88 | -8.13 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | -2.36 | -2.41 | -2.46 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -4.14 | -4.38 | -4.49 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 0.94 | 0.77 | 0.77 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -1.63 | -2.04 | -2.19 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | -2.55 | -2.80 | -2.84 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -3.19 | -4.52 | -4.76 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -6.45 | -6.69 | -6.58 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -0.77 | -0.72 | -0.76 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -1.45 | -1.42 | -1.40 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -6.32 | -6.42 | -6.56 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -6.29 | -6.39 | -6.68 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -8.38 | -8.55 | -8.68 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -9.36 | -9.53 | -9.59 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -5.10 | -5.44 | -5.66 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -5.37 | -5.69 | -5.78 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -8.91 | -9.51 | -9.54 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -9.52 | -10.14 | -10.23 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -4.69 | -4.72 | -4.96 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -4.69 | -4.72 | -4.96 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -12.44 | -12.98 | -13.02 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -12.61 | -13.16 | -13.25 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -5.60 | -6.28 | -6.52 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -5.84 | -6.51 | -6.75 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -9.50 | -10.30 | -10.31 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -8.81 | -9.81 | -9.80 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -12.37 | -12.54 | -12.53 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -12.01 | -12.18 | -12.15 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -12.84 | -13.28 | -13.29 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -7.01 | -7.47 | -7.57 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -3.97 | -4.20 | -4.46 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -3.78 | -4.07 | -4.52 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -6.58 | -6.69 | -6.78 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -12.04 | -12.16 | -12.28 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -4.42 | -4.66 | -4.86 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -4.11 | -4.37 | -4.77 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -18.43 | -18.52 | -18.83 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -12.84 | -12.93 | -13.35 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -5.31 | -5.89 | -6.10 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -9.44 | -10.01 | -10.19 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -4.00 | -4.96 | -5.10 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -9.64 | -10.41 | -10.59 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -6.61 | -7.55 | -7.70 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -5.65 | -6.78 | -6.86 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -6.42 | -7.13 | -7.27 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -6.96 | -7.67 | -7.84 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -4.95 | -5.10 | -5.63 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -4.95 | -5.10 | -5.63 | ||
| MD | -8.38 | -8.74 | -8.86 | |||||||
| MAD | 8.40 | 8.76 | 8.88 | |||||||
| RMSD | 9.53 | 9.87 | 9.96 | |||||||