Density functional: OPBE
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 | -3.84 | -5.12 | -6.11 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -27.94 | -30.03 | -31.80 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -8.97 | -9.34 | -9.75 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -8.97 | -9.34 | -9.75 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -6.40 | -6.58 | -7.74 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -6.40 | -6.58 | -7.74 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -6.52 | -7.26 | -7.45 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -6.44 | -9.15 | -8.63 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -6.27 | -6.81 | -7.12 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -14.28 | -14.85 | -15.34 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -4.71 | -7.50 | -7.32 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -10.20 | -11.04 | -12.50 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -1.45 | -4.51 | -3.73 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -1.45 | -4.51 | -3.73 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -4.04 | -4.34 | -4.45 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -4.04 | -4.34 | -4.45 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | 0.92 | -3.40 | -3.37 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | 0.92 | -3.40 | -3.37 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -2.52 | -3.76 | -3.99 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -2.52 | -3.76 | -3.99 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -1.76 | -5.29 | -3.95 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | 0.32 | -3.81 | -4.66 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -2.47 | -2.92 | -2.68 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -3.76 | -5.08 | -6.11 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -3.12 | -7.17 | -6.84 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -1.26 | -4.67 | -3.44 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -6.56 | -7.88 | -8.07 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | 0.61 | -1.23 | 0.31 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -8.27 | -9.00 | -10.29 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | -0.17 | -0.66 | -0.74 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -3.51 | -4.60 | -5.58 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 3.68 | 3.25 | 2.78 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -0.37 | -2.72 | -3.30 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | 2.13 | 0.82 | 0.77 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -0.14 | -5.32 | -6.55 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | 0.87 | 0.51 | 0.98 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -3.40 | -2.90 | -3.47 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -2.91 | -2.45 | -2.64 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -3.32 | -4.23 | -4.77 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -6.05 | -6.98 | -8.32 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -6.21 | -7.54 | -8.14 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -5.15 | -6.43 | -6.59 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -4.42 | -6.47 | -7.55 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -4.51 | -6.27 | -6.61 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -6.54 | -8.80 | -9.41 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -5.27 | -7.79 | -8.69 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -4.93 | -5.39 | -6.88 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -4.93 | -5.39 | -6.88 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -9.45 | -12.01 | -12.50 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -8.74 | -11.43 | -12.19 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -2.95 | -5.96 | -7.04 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -5.78 | -8.51 | -9.66 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -6.87 | -9.40 | -10.14 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -4.08 | -7.73 | -8.35 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -7.95 | -8.97 | -9.01 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -5.68 | -6.70 | -6.66 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -7.96 | -9.72 | -10.07 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -6.18 | -8.24 | -9.09 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -3.22 | -4.35 | -5.57 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -2.18 | -3.97 | -5.96 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -6.71 | -7.73 | -8.08 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -8.29 | -9.32 | -9.89 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -3.38 | -4.86 | -5.73 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -4.47 | -6.20 | -8.07 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -12.98 | -13.85 | -15.19 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -14.04 | -14.91 | -16.83 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -5.33 | -8.03 | -9.01 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -5.84 | -8.31 | -9.19 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -3.96 | -7.70 | -8.47 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -6.19 | -8.85 | -9.93 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -5.52 | -8.67 | -9.68 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -3.34 | -7.48 | -8.10 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -5.36 | -8.20 | -9.05 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -4.90 | -7.87 | -8.74 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -8.66 | -10.33 | -12.51 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -8.66 | -10.33 | -12.51 | ||
| MD | -5.07 | -6.86 | -7.46 | |||||||
| MAD | 5.32 | 6.98 | 7.59 | |||||||
| RMSD | 6.66 | 8.06 | 8.76 | |||||||