Density functional: PBEhPBE
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 | -7.45 | -7.70 | -7.72 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -29.53 | -29.91 | -30.06 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -13.86 | -13.94 | -13.93 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -13.86 | -13.94 | -13.93 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -7.79 | -7.83 | -7.98 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -7.79 | -7.83 | -7.98 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -12.17 | -12.55 | -12.34 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -15.71 | -16.45 | -16.03 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -11.25 | -11.35 | -11.35 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -25.28 | -25.38 | -25.40 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -12.93 | -13.85 | -13.54 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -18.98 | -19.54 | -19.66 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -10.55 | -11.30 | -10.84 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -10.55 | -11.30 | -10.84 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -7.53 | -7.36 | -7.55 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -7.53 | -7.36 | -7.55 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -7.61 | -8.82 | -8.72 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -7.61 | -8.82 | -8.72 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -7.01 | -7.08 | -7.25 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -7.01 | -7.08 | -7.25 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -9.92 | -10.89 | -10.25 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -8.25 | -9.30 | -9.35 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -5.06 | -5.05 | -5.08 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -8.27 | -8.28 | -8.61 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -11.54 | -12.49 | -12.06 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -10.75 | -11.59 | -11.06 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -9.38 | -9.48 | -9.48 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -4.57 | -4.96 | -4.58 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -9.20 | -9.29 | -9.40 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | -2.03 | -2.09 | -2.09 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -4.92 | -5.23 | -5.17 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 1.49 | 1.27 | 1.35 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -2.17 | -2.65 | -2.55 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | -1.89 | -2.18 | -2.12 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -4.68 | -6.11 | -6.02 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -3.74 | -3.99 | -3.91 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -2.12 | -2.05 | -2.11 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -2.10 | -2.05 | -2.05 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -5.63 | -5.77 | -5.83 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -8.97 | -9.11 | -9.31 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -11.00 | -11.24 | -11.17 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -8.33 | -8.57 | -8.46 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -7.62 | -8.00 | -7.96 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -5.68 | -6.04 | -5.94 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -11.30 | -11.88 | -11.76 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -10.47 | -11.07 | -10.97 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -5.88 | -5.92 | -6.02 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -5.88 | -5.92 | -6.02 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -14.82 | -15.46 | -15.22 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -14.42 | -15.08 | -14.85 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -7.17 | -7.93 | -8.08 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -8.56 | -9.30 | -9.54 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -11.90 | -12.62 | -12.53 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -9.53 | -10.52 | -10.26 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -14.01 | -14.26 | -14.11 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -9.66 | -9.90 | -9.74 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -14.25 | -14.68 | -14.60 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -9.09 | -9.54 | -9.50 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -4.59 | -4.82 | -5.02 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -6.22 | -6.53 | -6.88 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -7.24 | -7.41 | -7.36 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -14.24 | -14.41 | -14.39 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -5.00 | -5.30 | -5.37 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -7.48 | -7.81 | -8.06 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -20.19 | -20.31 | -20.61 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -16.43 | -16.55 | -16.96 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -7.82 | -8.42 | -8.42 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -11.01 | -11.60 | -11.59 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -6.47 | -7.46 | -7.33 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -11.40 | -12.14 | -12.18 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -9.40 | -10.28 | -10.27 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -7.34 | -8.46 | -8.26 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -9.09 | -9.79 | -9.73 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -8.76 | -9.47 | -9.41 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -7.97 | -8.05 | -8.58 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -7.97 | -8.05 | -8.58 | ||
| MD | -9.26 | -9.68 | -9.66 | |||||||
| MAD | 9.30 | 9.71 | 9.69 | |||||||
| RMSD | 10.50 | 10.89 | 10.86 | |||||||