Density functional: B97-2
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 | 0.75 | 0.30 | -0.09 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -10.08 | -10.73 | -11.81 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -0.58 | -0.71 | -0.82 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -0.58 | -0.71 | -0.82 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | 0.47 | 0.40 | -0.25 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | 0.47 | 0.40 | -0.25 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -0.65 | -1.29 | -1.04 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -3.96 | -5.24 | -4.89 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -1.67 | -1.83 | -1.96 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -4.09 | -4.26 | -4.50 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -5.85 | -7.41 | -7.09 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -6.10 | -7.02 | -7.66 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -2.42 | -3.74 | -3.37 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -2.42 | -3.74 | -3.37 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -2.31 | -2.02 | -2.47 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -2.31 | -2.02 | -2.47 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -1.52 | -3.63 | -4.30 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -1.52 | -3.63 | -4.30 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -2.69 | -2.82 | -3.86 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -2.69 | -2.82 | -3.86 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -3.76 | -5.45 | -4.53 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | 0.73 | -1.11 | -2.76 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -2.61 | -2.59 | -2.58 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -0.78 | -0.79 | -2.76 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -3.40 | -5.06 | -5.02 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -1.99 | -3.44 | -2.91 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -3.57 | -3.76 | -4.16 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | 0.53 | -0.16 | 0.40 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -2.28 | -2.43 | -3.01 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | 1.92 | 1.80 | 1.69 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | 0.83 | 0.28 | -0.03 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 3.60 | 3.22 | 3.15 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | 2.29 | 1.45 | 1.14 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | 2.26 | 1.76 | 1.57 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -1.53 | -3.98 | -4.94 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -1.25 | -1.66 | -1.30 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -1.28 | -1.17 | -1.29 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | 0.05 | 0.15 | 0.23 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -1.87 | -2.11 | -2.52 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -3.88 | -4.13 | -5.10 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -3.60 | -4.03 | -4.22 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -2.95 | -3.37 | -3.39 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -3.48 | -4.14 | -4.58 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -0.88 | -1.51 | -1.67 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -3.85 | -4.84 | -5.11 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -5.69 | -6.71 | -7.10 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | 0.19 | 0.12 | -0.31 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | 0.19 | 0.12 | -0.31 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -5.08 | -6.21 | -6.30 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -6.02 | -7.16 | -7.35 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -3.83 | -5.15 | -6.02 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -3.24 | -4.54 | -5.69 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -3.97 | -5.17 | -5.47 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -4.45 | -6.11 | -6.24 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -5.49 | -5.91 | -5.82 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -4.83 | -5.25 | -5.12 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -5.54 | -6.28 | -6.53 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -5.99 | -6.77 | -7.18 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | 0.79 | 0.40 | -0.35 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -1.09 | -1.63 | -3.11 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -2.77 | -3.07 | -3.20 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -4.82 | -5.12 | -5.36 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | 0.58 | 0.04 | -0.53 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -1.24 | -1.82 | -3.14 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -7.51 | -7.73 | -8.85 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -7.38 | -7.60 | -9.17 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -4.55 | -5.60 | -6.16 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -4.33 | -5.35 | -5.88 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -3.07 | -4.75 | -5.08 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -4.40 | -5.64 | -6.23 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -3.21 | -4.66 | -5.15 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -2.66 | -4.54 | -4.77 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -3.21 | -4.42 | -4.87 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -4.22 | -5.44 | -5.91 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -2.13 | -2.30 | -4.15 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -2.13 | -2.30 | -4.15 | ||
| MD | -2.52 | -3.24 | -3.66 | |||||||
| MAD | 2.93 | 3.51 | 3.88 | |||||||
| RMSD | 3.54 | 4.21 | 4.58 | |||||||