Density functional: X3LYP
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 | -6.31 | -6.65 | -6.80 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -9.48 | -9.93 | -10.38 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -10.13 | -10.22 | -10.26 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -10.13 | -10.22 | -10.26 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -5.43 | -5.50 | -5.75 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -5.43 | -5.50 | -5.75 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -8.42 | -8.89 | -8.69 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -8.20 | -9.02 | -8.74 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -8.61 | -8.76 | -8.79 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -9.39 | -9.54 | -9.62 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -7.67 | -8.75 | -8.53 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -8.73 | -9.47 | -9.66 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -5.55 | -6.31 | -6.05 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -5.55 | -6.31 | -6.05 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -3.74 | -3.47 | -3.77 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -3.74 | -3.47 | -3.77 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -4.14 | -5.30 | -5.69 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -4.14 | -5.30 | -5.69 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -4.51 | -4.44 | -4.88 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -4.51 | -4.44 | -4.88 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -6.55 | -7.53 | -7.09 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -1.88 | -2.92 | -3.49 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -3.79 | -3.70 | -3.82 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -2.49 | -2.38 | -3.03 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -6.25 | -7.30 | -7.13 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -5.27 | -6.12 | -5.79 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -4.75 | -4.80 | -4.97 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -1.65 | -1.97 | -1.67 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -7.13 | -7.22 | -7.50 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | -0.01 | -0.09 | -0.13 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -3.94 | -4.29 | -4.38 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 1.56 | 1.29 | 1.33 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -2.35 | -2.95 | -3.02 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | -0.20 | -0.53 | -0.58 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -0.63 | -2.49 | -2.69 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -3.27 | -3.54 | -3.45 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -0.70 | -0.62 | -0.69 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | 0.61 | 0.66 | 0.69 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -6.82 | -6.95 | -7.15 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -3.87 | -4.00 | -4.44 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -4.54 | -4.80 | -4.87 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -8.35 | -8.61 | -8.60 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -3.36 | -3.91 | -3.98 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -5.49 | -6.01 | -5.95 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -4.06 | -4.85 | -4.83 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -5.64 | -6.45 | -6.49 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -5.53 | -5.58 | -5.81 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -5.53 | -5.58 | -5.81 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -5.61 | -6.43 | -6.31 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -6.52 | -7.34 | -7.28 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -3.20 | -4.08 | -4.52 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -2.38 | -3.24 | -3.77 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -4.15 | -5.13 | -5.14 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -4.87 | -6.18 | -6.04 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -7.09 | -7.33 | -7.27 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -10.48 | -10.72 | -10.64 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -6.87 | -7.44 | -7.45 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -4.52 | -5.11 | -5.21 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -3.96 | -4.27 | -4.62 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -2.02 | -2.43 | -3.06 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -6.87 | -7.03 | -7.10 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -6.99 | -7.15 | -7.27 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -4.42 | -4.76 | -5.02 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -1.70 | -2.07 | -2.64 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -8.78 | -8.89 | -9.41 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -5.61 | -5.72 | -6.42 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -2.91 | -3.75 | -3.89 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -4.89 | -5.71 | -5.83 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -1.70 | -3.06 | -3.04 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -4.74 | -5.77 | -5.94 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -2.60 | -3.83 | -3.92 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -2.31 | -3.87 | -3.76 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -2.77 | -3.77 | -3.81 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -3.55 | -4.55 | -4.61 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -0.76 | -0.96 | -1.75 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -0.76 | -0.96 | -1.75 | ||
| MD | -4.72 | -5.21 | -5.35 | |||||||
| MAD | 4.78 | 5.27 | 5.41 | |||||||
| RMSD | 5.43 | 5.86 | 5.95 | |||||||