Density functional: B3PW91
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 | -4.18 | -4.59 | -4.84 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -13.05 | -13.61 | -14.21 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -7.80 | -7.90 | -7.99 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -7.80 | -7.90 | -7.99 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -4.71 | -4.79 | -5.11 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -4.71 | -4.79 | -5.11 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -5.93 | -6.54 | -6.30 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -6.16 | -7.25 | -6.86 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -6.18 | -6.38 | -6.42 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -7.91 | -8.11 | -8.22 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -5.26 | -6.73 | -6.36 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -7.44 | -8.43 | -8.53 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -3.31 | -4.37 | -3.98 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -3.31 | -4.37 | -3.98 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -3.21 | -2.90 | -3.25 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -3.21 | -2.90 | -3.25 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -2.22 | -3.95 | -3.98 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -2.22 | -3.95 | -3.98 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -3.58 | -3.57 | -3.94 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -3.58 | -3.57 | -3.94 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -4.38 | -5.76 | -5.10 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -0.39 | -1.88 | -2.17 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -3.14 | -3.07 | -3.18 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -2.12 | -2.01 | -2.63 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -4.34 | -5.71 | -5.50 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -2.84 | -4.02 | -3.54 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -4.60 | -4.64 | -4.90 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | 0.20 | -0.23 | 0.18 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -6.48 | -6.60 | -7.00 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | 0.39 | 0.29 | 0.22 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -3.18 | -3.64 | -3.76 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 2.57 | 2.25 | 2.28 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -1.37 | -2.11 | -2.27 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | 1.78 | 1.35 | 1.31 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -0.85 | -3.17 | -3.42 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -0.46 | -0.86 | -0.67 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -1.32 | -1.23 | -1.32 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -0.19 | -0.12 | -0.09 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -4.48 | -4.67 | -4.89 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -4.54 | -4.73 | -5.21 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -4.29 | -4.63 | -4.77 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -5.81 | -6.15 | -6.18 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -3.53 | -4.15 | -4.42 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -4.15 | -4.74 | -4.80 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -4.05 | -5.08 | -5.06 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -4.85 | -5.91 | -5.99 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -4.35 | -4.41 | -4.78 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -4.35 | -4.41 | -4.78 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -5.52 | -6.52 | -6.46 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -6.16 | -7.18 | -7.20 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -3.00 | -4.24 | -4.57 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -3.68 | -4.89 | -5.27 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -4.04 | -5.34 | -5.33 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -3.91 | -5.59 | -5.49 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -5.97 | -6.30 | -6.23 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -7.28 | -7.61 | -7.51 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -6.43 | -7.19 | -7.17 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -4.17 | -4.95 | -5.08 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -2.90 | -3.30 | -3.72 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -2.41 | -2.92 | -3.66 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -5.02 | -5.25 | -5.35 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -6.58 | -6.80 | -6.97 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -3.22 | -3.67 | -3.97 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -2.91 | -3.39 | -4.04 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -8.15 | -8.31 | -8.86 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -6.56 | -6.73 | -7.46 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -3.04 | -4.07 | -4.33 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -4.76 | -5.77 | -5.98 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -1.85 | -3.52 | -3.61 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -4.69 | -5.99 | -6.23 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -3.03 | -4.58 | -4.75 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -2.16 | -4.07 | -4.07 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -3.19 | -4.42 | -4.57 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -3.45 | -4.69 | -4.85 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -3.66 | -3.92 | -4.85 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -3.66 | -3.92 | -4.85 | ||
| MD | -3.98 | -4.63 | -4.78 | |||||||
| MAD | 4.11 | 4.73 | 4.88 | |||||||
| RMSD | 4.64 | 5.21 | 5.35 | |||||||