Density functional: B3LYP
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 | -6.27 | -6.62 | -6.93 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -9.52 | -10.01 | -10.68 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -10.13 | -10.23 | -10.33 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -10.13 | -10.23 | -10.33 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -5.35 | -5.42 | -5.76 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -5.35 | -5.42 | -5.76 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -8.67 | -9.20 | -9.02 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -7.89 | -8.88 | -8.59 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -8.63 | -8.80 | -8.87 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -9.60 | -9.79 | -9.91 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -7.57 | -8.87 | -8.61 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -8.97 | -9.82 | -10.00 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -5.24 | -6.21 | -5.90 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -5.24 | -6.21 | -5.90 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -3.93 | -3.69 | -3.98 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -3.93 | -3.69 | -3.98 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -3.84 | -5.42 | -5.54 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -3.84 | -5.42 | -5.54 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -4.67 | -4.71 | -5.06 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -4.67 | -4.71 | -5.06 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -6.16 | -7.42 | -6.86 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -1.70 | -3.06 | -3.47 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -3.87 | -3.84 | -3.91 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -2.77 | -2.73 | -3.35 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -5.91 | -7.16 | -7.06 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -5.01 | -6.09 | -5.69 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -4.95 | -5.01 | -5.28 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -2.02 | -2.44 | -2.05 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -7.16 | -7.27 | -7.68 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | -0.15 | -0.23 | -0.31 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -3.93 | -4.33 | -4.52 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 1.56 | 1.28 | 1.27 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -2.29 | -2.96 | -3.19 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | -0.27 | -0.67 | -0.73 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -0.19 | -2.22 | -2.68 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -3.70 | -4.07 | -3.87 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -0.67 | -0.58 | -0.66 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | 0.51 | 0.57 | 0.61 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -6.97 | -7.14 | -7.38 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -3.39 | -3.56 | -4.07 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -4.22 | -4.52 | -4.70 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -8.59 | -8.89 | -8.96 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -2.89 | -3.42 | -3.78 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -5.60 | -6.09 | -6.24 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -3.83 | -4.71 | -4.82 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -5.41 | -6.30 | -6.52 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -5.50 | -5.55 | -5.93 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -5.50 | -5.55 | -5.93 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -5.55 | -6.42 | -6.49 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -6.37 | -7.25 | -7.41 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -2.86 | -3.92 | -4.38 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -1.98 | -3.01 | -3.52 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -4.00 | -5.12 | -5.24 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -4.62 | -6.08 | -6.14 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -6.95 | -7.26 | -7.21 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -10.79 | -11.09 | -11.03 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -6.69 | -7.33 | -7.41 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -4.25 | -4.92 | -5.15 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -3.99 | -4.33 | -4.80 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -1.45 | -1.89 | -2.69 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | 16.22 | 16.01 | 15.89 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | 16.59 | 16.38 | 16.19 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -4.47 | -4.87 | -5.22 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -1.15 | -1.58 | -2.28 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -8.84 | -8.99 | -9.55 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -5.52 | -5.68 | -6.43 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -2.63 | -3.50 | -3.89 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -4.56 | -5.41 | -5.75 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -1.39 | -2.83 | -3.09 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -4.48 | -5.58 | -5.95 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -2.32 | -3.65 | -3.96 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -2.02 | -3.67 | -3.85 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -2.39 | -3.44 | -3.73 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -3.25 | -4.30 | -4.61 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -0.84 | -1.03 | -2.04 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -0.84 | -1.03 | -2.04 | ||
| MD | -4.02 | -4.59 | -4.81 | |||||||
| MAD | 4.94 | 5.49 | 5.70 | |||||||
| RMSD | 5.90 | 6.32 | 6.45 | |||||||