Density functional: BHLYP
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 | -1.92 | -2.19 | -2.40 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | 8.83 | 8.44 | 7.98 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -2.66 | -2.73 | -2.79 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -2.66 | -2.73 | -2.79 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -1.07 | -1.12 | -1.38 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -1.07 | -1.12 | -1.38 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -0.55 | -0.97 | -0.81 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | 0.87 | 0.07 | 0.36 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -5.45 | -5.58 | -5.62 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | 7.52 | 7.39 | 7.30 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -0.27 | -1.31 | -1.05 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | 3.44 | 2.77 | 2.63 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -0.47 | -1.28 | -0.96 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -0.47 | -1.28 | -0.96 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | 0.60 | 0.78 | 0.56 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | 0.60 | 0.78 | 0.56 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | 0.04 | -1.25 | -1.28 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | 0.04 | -1.25 | -1.28 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -0.74 | -0.80 | -1.06 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -0.74 | -0.80 | -1.06 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -3.07 | -4.11 | -3.58 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | 4.37 | 3.25 | 2.98 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -1.51 | -1.49 | -1.53 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | 3.53 | 3.53 | 3.05 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -0.90 | -1.92 | -1.75 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | 1.00 | 0.10 | 0.49 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | 0.21 | 0.14 | -0.03 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | 3.07 | 2.69 | 3.04 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -3.46 | -3.55 | -3.84 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | 2.67 | 2.60 | 2.55 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -1.76 | -2.08 | -2.19 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 1.93 | 1.71 | 1.72 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -1.49 | -2.02 | -2.14 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | 3.49 | 3.16 | 3.14 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | 1.54 | -0.06 | -0.34 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | 0.75 | 0.45 | 0.60 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -0.10 | -0.03 | -0.10 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | 2.65 | 2.71 | 2.73 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -4.36 | -4.51 | -4.67 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | 0.23 | 0.08 | -0.29 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | 1.96 | 1.71 | 1.62 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -5.38 | -5.63 | -5.64 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | 0.06 | -0.35 | -0.58 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -2.53 | -2.92 | -3.00 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | 3.75 | 3.08 | 3.02 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -0.90 | -1.58 | -1.72 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -3.12 | -3.16 | -3.42 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -3.12 | -3.16 | -3.42 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | 4.65 | 3.96 | 3.96 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | 1.86 | 1.16 | 1.11 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | 0.56 | -0.27 | -0.60 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | 2.56 | 1.75 | 1.36 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | 3.82 | 2.95 | 2.89 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -0.57 | -1.71 | -1.70 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | 0.11 | -0.14 | -0.08 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -9.22 | -9.47 | -9.39 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | 1.72 | 1.24 | 1.18 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | 0.13 | -0.37 | -0.53 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -1.44 | -1.70 | -2.05 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | 0.36 | 0.02 | -0.58 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | 47.13 | 46.96 | 46.90 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | 51.41 | 51.24 | 51.13 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -1.75 | -2.08 | -2.31 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | 1.75 | 1.40 | 0.89 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | 2.32 | 2.19 | 1.77 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | 2.73 | 2.60 | 2.02 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | 1.74 | 1.06 | 0.81 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | 1.47 | 0.81 | 0.58 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | 2.58 | 1.46 | 1.32 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | 1.85 | 1.00 | 0.74 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | 3.75 | 2.72 | 2.52 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | 2.25 | 0.96 | 0.88 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | 3.43 | 2.62 | 2.44 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | 1.47 | 0.65 | 0.45 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | 5.10 | 4.99 | 4.19 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | 5.10 | 4.99 | 4.19 | ||
| MD | 1.85 | 1.39 | 1.25 | |||||||
| MAD | 3.50 | 3.41 | 3.37 | |||||||
| RMSD | 8.52 | 8.46 | 8.42 | |||||||