Density functional: BPBE
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 | -6.24 | -6.78 | -7.04 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -26.00 | -26.73 | -27.39 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -12.08 | -12.22 | -12.31 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -12.08 | -12.22 | -12.31 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -6.94 | -7.05 | -7.42 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -6.94 | -7.05 | -7.42 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -10.48 | -11.25 | -10.93 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -12.42 | -13.81 | -13.28 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -9.46 | -9.70 | -9.76 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -21.74 | -21.98 | -22.11 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -10.06 | -11.92 | -11.40 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -16.11 | -17.36 | -17.44 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -7.39 | -8.72 | -8.19 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -7.39 | -8.72 | -8.19 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -7.02 | -6.58 | -7.07 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -7.02 | -6.58 | -7.07 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -5.39 | -7.54 | -7.52 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -5.39 | -7.54 | -7.52 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -6.82 | -6.74 | -7.25 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -6.82 | -6.74 | -7.25 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -7.40 | -9.13 | -8.27 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -5.33 | -7.20 | -7.49 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -5.06 | -4.93 | -5.11 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -7.45 | -7.24 | -8.05 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -8.42 | -10.16 | -9.82 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -7.79 | -9.26 | -8.62 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -8.96 | -9.01 | -9.32 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -4.15 | -4.71 | -4.18 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -8.43 | -8.59 | -9.05 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | -1.84 | -1.96 | -2.04 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -4.16 | -4.76 | -4.86 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 1.56 | 1.12 | 1.21 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -1.38 | -2.32 | -2.48 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | -1.27 | -1.79 | -1.84 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -2.41 | -5.37 | -5.52 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -3.78 | -4.27 | -4.04 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -2.23 | -2.11 | -2.22 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -2.10 | -2.01 | -1.98 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -5.21 | -5.44 | -5.70 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -6.97 | -7.21 | -7.78 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -8.61 | -9.04 | -9.18 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -7.75 | -8.18 | -8.19 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -5.58 | -6.41 | -6.64 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -5.30 | -6.09 | -6.08 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -9.01 | -10.30 | -10.24 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -8.34 | -9.66 | -9.71 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -5.27 | -5.34 | -5.77 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -5.27 | -5.34 | -5.77 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -12.48 | -13.80 | -13.62 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -12.01 | -13.35 | -13.26 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -5.20 | -6.77 | -7.10 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -6.68 | -8.22 | -8.60 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -9.42 | -11.03 | -10.98 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -7.28 | -9.39 | -9.19 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -11.40 | -11.82 | -11.71 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -8.92 | -9.34 | -9.20 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -11.90 | -12.85 | -12.79 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -7.17 | -8.16 | -8.27 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -3.87 | -4.37 | -4.87 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -4.06 | -4.70 | -5.57 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -6.80 | -7.08 | -7.19 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -11.71 | -11.99 | -12.18 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -4.29 | -4.87 | -5.20 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -5.24 | -5.87 | -6.60 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -17.54 | -17.74 | -18.39 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -14.30 | -14.50 | -15.38 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -6.00 | -7.33 | -7.56 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -8.77 | -10.08 | -10.26 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -4.58 | -6.71 | -6.71 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -9.01 | -10.66 | -10.87 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -7.07 | -9.02 | -9.15 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -5.31 | -7.73 | -7.62 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -6.93 | -8.50 | -8.59 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -6.83 | -8.41 | -8.53 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -7.69 | -8.00 | -9.13 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -7.69 | -8.00 | -9.13 | ||
| MD | -7.66 | -8.48 | -8.62 | |||||||
| MAD | 7.70 | 8.51 | 8.65 | |||||||
| RMSD | 8.77 | 9.51 | 9.64 | |||||||