Density functional: PBE
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 | -7.55 | -7.74 | -7.96 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -30.06 | -30.31 | -30.75 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -13.79 | -13.84 | -13.92 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -13.79 | -13.84 | -13.92 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -8.00 | -8.05 | -8.24 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -8.00 | -8.05 | -8.24 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -11.76 | -12.06 | -11.99 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -15.55 | -16.06 | -15.99 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -10.82 | -10.94 | -10.98 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -25.04 | -25.16 | -25.23 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -12.49 | -13.23 | -13.13 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -18.32 | -18.86 | -18.93 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -9.99 | -10.46 | -10.40 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -9.99 | -10.46 | -10.40 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -7.24 | -7.10 | -7.27 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -7.24 | -7.10 | -7.27 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -7.29 | -8.06 | -8.25 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -7.29 | -8.06 | -8.25 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -6.80 | -6.77 | -7.00 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -6.80 | -6.77 | -7.00 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -9.62 | -10.24 | -10.06 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -7.69 | -8.35 | -8.69 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -4.96 | -4.92 | -4.99 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -7.87 | -7.79 | -8.17 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -11.10 | -11.72 | -11.81 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -10.29 | -10.82 | -10.72 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -9.18 | -9.15 | -9.37 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -4.10 | -4.23 | -4.11 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -9.39 | -9.44 | -9.71 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | -1.89 | -1.92 | -1.98 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -4.95 | -5.16 | -5.31 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 1.62 | 1.47 | 1.44 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -2.13 | -2.49 | -2.70 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | -1.73 | -1.94 | -2.01 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -4.79 | -5.96 | -6.31 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -3.31 | -3.53 | -3.42 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -2.46 | -2.42 | -2.46 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -2.33 | -2.30 | -2.27 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -5.55 | -5.63 | -5.80 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -9.15 | -9.23 | -9.54 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -11.19 | -11.33 | -11.49 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -8.10 | -8.24 | -8.34 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -7.90 | -8.19 | -8.46 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -5.67 | -5.95 | -6.08 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -11.52 | -12.07 | -12.14 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -10.57 | -11.12 | -11.26 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -5.95 | -5.97 | -6.23 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -5.95 | -5.97 | -6.23 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -15.07 | -15.53 | -15.65 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -14.56 | -15.03 | -15.21 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -7.35 | -7.94 | -8.24 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -8.72 | -9.30 | -9.60 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -12.09 | -12.82 | -12.88 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -9.56 | -10.46 | -10.54 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -13.93 | -14.07 | -14.10 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -9.18 | -9.32 | -9.33 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -14.42 | -14.81 | -14.86 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -9.33 | -9.74 | -9.89 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -4.56 | -4.77 | -5.05 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -6.33 | -6.59 | -7.06 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -1.82 | -1.92 | -2.03 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -9.04 | -9.14 | -9.29 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -4.99 | -5.19 | -5.43 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -7.67 | -7.89 | -8.33 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -20.51 | -20.58 | -20.91 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -16.78 | -16.85 | -17.29 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -8.15 | -8.66 | -8.93 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -11.25 | -11.76 | -11.99 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -6.80 | -7.66 | -7.88 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -11.68 | -12.37 | -12.60 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -9.76 | -10.61 | -10.80 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -7.63 | -8.64 | -8.81 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -9.42 | -10.06 | -10.26 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -9.07 | -9.71 | -9.93 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -8.50 | -8.64 | -9.19 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -8.50 | -8.64 | -9.19 | ||
| MD | -9.11 | -9.42 | -9.59 | |||||||
| MAD | 9.15 | 9.46 | 9.62 | |||||||
| RMSD | 10.39 | 10.69 | 10.83 | |||||||