Density functional: PBE0
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 | -3.60 | -3.80 | -3.93 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -13.53 | -13.81 | -14.10 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -7.14 | -7.19 | -7.23 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -7.14 | -7.19 | -7.23 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -4.27 | -4.31 | -4.46 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -4.27 | -4.31 | -4.46 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -4.59 | -4.92 | -4.79 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -6.70 | -7.27 | -7.07 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -5.50 | -5.62 | -5.63 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -6.93 | -7.05 | -7.09 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -5.10 | -5.89 | -5.70 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -6.52 | -7.06 | -7.10 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -3.74 | -4.30 | -4.08 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -3.74 | -4.30 | -4.08 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -2.41 | -2.27 | -2.42 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -2.41 | -2.27 | -2.42 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -2.32 | -3.21 | -3.19 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -2.32 | -3.21 | -3.19 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -2.60 | -2.61 | -2.75 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -2.60 | -2.61 | -2.75 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -4.84 | -5.55 | -5.21 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -0.43 | -1.20 | -1.30 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -2.49 | -2.46 | -2.50 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -1.04 | -1.01 | -1.27 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -4.83 | -5.54 | -5.41 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -2.98 | -3.60 | -3.34 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -3.73 | -3.74 | -3.87 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | 1.60 | 1.39 | 1.59 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -6.02 | -6.08 | -6.27 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | 0.69 | 0.65 | 0.61 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -2.94 | -3.16 | -3.22 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 2.50 | 2.34 | 2.35 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -1.31 | -1.70 | -1.77 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | 2.19 | 1.95 | 1.95 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -2.22 | -3.44 | -3.56 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | 1.39 | 1.15 | 1.26 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -1.72 | -1.68 | -1.72 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -0.30 | -0.26 | -0.25 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -3.15 | -3.24 | -3.35 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -5.56 | -5.66 | -5.88 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -4.86 | -5.03 | -5.10 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -4.45 | -4.61 | -4.63 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -4.82 | -5.12 | -5.27 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -3.08 | -3.36 | -3.41 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -4.22 | -4.75 | -4.74 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -5.45 | -5.99 | -6.03 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -3.96 | -3.99 | -4.17 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -3.96 | -3.99 | -4.17 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -5.27 | -5.77 | -5.75 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -6.30 | -6.80 | -6.82 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -3.81 | -4.42 | -4.60 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -4.48 | -5.08 | -5.27 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -4.25 | -4.97 | -4.94 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -4.58 | -5.49 | -5.42 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -5.92 | -6.09 | -6.05 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -5.92 | -6.09 | -6.04 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -6.43 | -6.81 | -6.81 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -4.72 | -5.11 | -5.18 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -2.41 | -2.61 | -2.82 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -4.11 | -4.37 | -4.73 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | 24.98 | 24.87 | 24.82 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | 21.62 | 21.51 | 21.43 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -2.69 | -2.92 | -3.06 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -4.72 | -4.97 | -5.28 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -7.71 | -7.79 | -8.05 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -6.66 | -6.74 | -7.09 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -3.71 | -4.23 | -4.37 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -5.34 | -5.85 | -5.97 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -2.69 | -3.56 | -3.63 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -5.42 | -6.11 | -6.24 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -3.85 | -4.69 | -4.78 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -3.06 | -4.08 | -4.09 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -3.86 | -4.50 | -4.58 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -4.17 | -4.81 | -4.91 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -4.08 | -4.20 | -4.65 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -4.08 | -4.20 | -4.65 | ||
| MD | -3.17 | -3.51 | -3.58 | |||||||
| MAD | 4.62 | 4.93 | 5.00 | |||||||
| RMSD | 5.90 | 6.13 | 6.18 | |||||||