Density functional: B2GPPLYP
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 | 1.36 | 1.22 | 1.19 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -1.71 | -1.91 | -2.04 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -1.96 | -2.00 | -2.01 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -1.96 | -2.00 | -2.01 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -0.64 | -0.67 | -0.77 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -0.64 | -0.67 | -0.77 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -1.24 | -1.45 | -1.34 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -1.46 | -1.86 | -1.66 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | 4.04 | 3.98 | 3.97 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | 6.97 | 6.92 | 6.89 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -0.58 | -1.08 | -0.91 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | 0.59 | 0.29 | 0.22 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -3.47 | -3.88 | -3.66 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -3.47 | -3.88 | -3.66 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -1.92 | -1.82 | -1.93 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -1.92 | -1.82 | -1.93 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -1.60 | -2.25 | -2.21 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -1.60 | -2.25 | -2.21 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -1.70 | -1.74 | -1.87 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -1.70 | -1.74 | -1.87 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -4.00 | -4.52 | -4.19 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -0.18 | -0.76 | -0.84 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -2.01 | -2.00 | -2.01 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -0.38 | -0.38 | -0.61 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -4.43 | -4.95 | -4.76 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -3.31 | -3.76 | -3.50 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -2.85 | -2.90 | -2.93 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -0.21 | -0.42 | -0.21 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -0.25 | -0.30 | -0.39 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | 0.21 | 0.17 | 0.16 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -0.67 | -0.84 | -0.83 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 1.11 | 1.00 | 1.03 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | 0.65 | 0.38 | 0.40 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | 1.71 | 1.56 | 1.57 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | 1.67 | 0.90 | 0.88 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | 1.03 | 0.90 | 0.95 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | 1.16 | 1.19 | 1.16 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | 0.90 | 0.93 | 0.93 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -1.88 | -1.96 | -2.01 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -1.07 | -1.14 | -1.29 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -0.45 | -0.59 | -0.57 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -1.15 | -1.28 | -1.24 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -0.74 | -0.94 | -0.96 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -1.07 | -1.26 | -1.24 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -0.38 | -0.69 | -0.67 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -0.64 | -0.97 | -0.96 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -1.44 | -1.46 | -1.53 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -1.44 | -1.46 | -1.53 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -0.48 | -0.83 | -0.74 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -0.98 | -1.33 | -1.25 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -0.52 | -0.93 | -1.04 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -0.04 | -0.44 | -0.59 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | 0.00 | -0.39 | -0.38 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -0.33 | -0.86 | -0.77 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -0.73 | -0.86 | -0.79 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -1.82 | -1.95 | -1.87 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -0.97 | -1.21 | -1.19 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -0.51 | -0.75 | -0.76 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -0.59 | -0.71 | -0.84 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -0.38 | -0.54 | -0.78 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -1.10 | -1.19 | -1.18 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -1.14 | -1.23 | -1.24 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -0.78 | -0.95 | -1.01 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -0.05 | -0.23 | -0.42 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -0.28 | -0.35 | -0.54 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | 0.67 | 0.60 | 0.34 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | 0.12 | -0.21 | -0.25 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -0.80 | -1.12 | -1.16 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | 0.59 | 0.05 | 0.08 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -0.47 | -0.87 | -0.93 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | 0.07 | -0.40 | -0.43 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | 0.34 | -0.27 | -0.21 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -0.28 | -0.66 | -0.67 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -0.15 | -0.53 | -0.55 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -0.95 | -1.00 | -1.34 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -0.95 | -1.00 | -1.34 | ||
| MD | -0.62 | -0.85 | -0.86 | |||||||
| MAD | 1.23 | 1.38 | 1.38 | |||||||
| RMSD | 1.71 | 1.83 | 1.81 | |||||||