Density functional: BP86
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 | -10.35 | -10.77 | -10.91 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -26.63 | -27.20 | -27.63 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -16.30 | -16.41 | -16.46 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -16.30 | -16.41 | -16.46 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -10.69 | -10.78 | -11.03 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -10.69 | -10.78 | -11.03 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -14.75 | -15.37 | -15.08 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -13.91 | -15.01 | -14.53 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -12.67 | -12.88 | -12.88 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -22.60 | -22.81 | -22.86 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -11.62 | -13.12 | -12.65 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -17.61 | -18.63 | -18.66 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -8.95 | -10.00 | -9.52 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -8.95 | -10.00 | -9.52 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -7.48 | -7.15 | -7.51 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -7.48 | -7.15 | -7.51 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -6.85 | -8.55 | -8.48 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -6.85 | -8.55 | -8.48 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -7.45 | -7.39 | -7.75 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -7.45 | -7.39 | -7.75 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -9.02 | -10.39 | -9.66 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -6.40 | -7.87 | -8.02 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -5.52 | -5.43 | -5.55 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -7.73 | -7.58 | -8.16 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -9.76 | -11.14 | -10.77 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -9.59 | -10.76 | -10.19 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -9.19 | -9.21 | -9.42 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -4.76 | -5.17 | -4.77 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -12.04 | -12.16 | -12.48 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | -1.68 | -1.77 | -1.81 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -7.29 | -7.76 | -7.79 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 1.91 | 1.57 | 1.65 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -4.68 | -5.43 | -5.46 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | -1.14 | -1.56 | -1.56 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -3.41 | -5.78 | -5.74 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -4.34 | -4.74 | -4.57 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -2.38 | -2.29 | -2.38 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -2.02 | -1.95 | -1.93 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -9.22 | -9.40 | -9.57 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -7.76 | -7.94 | -8.34 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -9.85 | -10.19 | -10.24 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -11.81 | -12.14 | -12.11 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -6.31 | -6.95 | -7.05 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -9.17 | -9.79 | -9.72 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -10.31 | -11.37 | -11.20 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -9.31 | -10.39 | -10.30 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -8.85 | -8.90 | -9.19 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -8.85 | -8.90 | -9.19 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -13.86 | -14.90 | -14.68 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -13.19 | -14.23 | -14.07 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -6.12 | -7.39 | -7.56 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -7.53 | -8.76 | -9.00 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -10.75 | -12.09 | -11.92 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -8.25 | -9.97 | -9.66 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -12.73 | -13.06 | -12.95 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -12.82 | -13.15 | -13.01 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -13.30 | -14.08 | -13.95 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -8.10 | -8.91 | -8.89 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -7.31 | -7.72 | -8.04 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -4.38 | -4.90 | -5.49 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -4.66 | -4.89 | -4.93 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -6.90 | -7.13 | -7.23 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -7.75 | -8.21 | -8.41 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -5.47 | -5.96 | -6.46 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -19.11 | -19.27 | -19.74 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -15.31 | -15.47 | -16.11 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -6.91 | -7.97 | -8.05 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -9.98 | -11.03 | -11.07 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -5.47 | -7.19 | -7.06 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -10.25 | -11.59 | -11.65 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -8.17 | -9.76 | -9.73 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -6.25 | -8.21 | -7.98 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -7.97 | -9.24 | -9.19 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -7.75 | -9.02 | -9.00 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -7.76 | -8.03 | -8.80 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -7.76 | -8.03 | -8.80 | ||
| MD | -9.10 | -9.76 | -9.81 | |||||||
| MAD | 9.15 | 9.80 | 9.86 | |||||||
| RMSD | 10.19 | 10.78 | 10.82 | |||||||