Density functional: B3P86
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 | -7.25 | -7.54 | -7.66 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -14.07 | -14.46 | -14.77 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -11.01 | -11.08 | -11.12 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -11.01 | -11.08 | -11.12 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -7.59 | -7.66 | -7.83 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -7.59 | -7.66 | -7.83 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -9.05 | -9.49 | -9.30 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -7.43 | -8.21 | -7.88 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -8.50 | -8.66 | -8.66 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -8.76 | -8.92 | -8.95 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -6.42 | -7.50 | -7.22 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -8.60 | -9.35 | -9.39 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -4.49 | -5.23 | -4.90 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -4.49 | -5.23 | -4.90 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -3.58 | -3.36 | -3.60 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -3.58 | -3.36 | -3.60 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -3.32 | -4.54 | -4.49 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -3.32 | -4.54 | -4.49 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -4.07 | -4.04 | -4.25 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -4.07 | -4.04 | -4.25 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -5.68 | -6.64 | -6.15 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -1.11 | -2.15 | -2.23 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -3.54 | -3.48 | -3.56 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -2.29 | -2.19 | -2.54 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -5.34 | -6.31 | -6.06 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -4.24 | -5.07 | -4.68 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -4.80 | -4.80 | -4.95 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -0.15 | -0.42 | -0.15 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -9.23 | -9.32 | -9.54 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | 0.51 | 0.45 | 0.41 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -5.46 | -5.78 | -5.81 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 2.85 | 2.62 | 2.67 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -3.78 | -4.32 | -4.35 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | 1.88 | 1.57 | 1.58 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -1.77 | -3.49 | -3.49 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -0.76 | -1.06 | -0.95 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -1.64 | -1.58 | -1.64 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -0.26 | -0.21 | -0.20 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -7.36 | -7.49 | -7.60 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -5.36 | -5.49 | -5.75 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -5.44 | -5.68 | -5.73 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -8.79 | -9.02 | -9.00 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -4.33 | -4.78 | -4.87 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -7.05 | -7.48 | -7.46 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -5.23 | -6.01 | -5.88 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -5.76 | -6.55 | -6.48 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -7.07 | -7.11 | -7.32 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -7.07 | -7.11 | -7.32 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -6.78 | -7.50 | -7.37 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -7.26 | -7.98 | -7.89 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -3.87 | -4.77 | -4.89 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -4.59 | -5.47 | -5.62 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -5.23 | -6.23 | -6.11 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -4.77 | -6.04 | -5.83 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -7.04 | -7.26 | -7.19 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -10.01 | -10.24 | -10.14 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -7.66 | -8.23 | -8.13 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -5.05 | -5.64 | -5.62 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -5.42 | -5.72 | -5.94 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -2.85 | -3.23 | -3.63 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -7.91 | -8.06 | -8.10 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -7.70 | -7.86 | -7.93 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -5.77 | -6.10 | -6.24 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -3.35 | -3.70 | -4.03 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -9.47 | -9.58 | -9.89 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -7.58 | -7.69 | -8.11 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -3.96 | -4.72 | -4.79 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -5.90 | -6.64 | -6.69 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -2.75 | -3.99 | -3.94 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -5.86 | -6.85 | -6.92 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -4.11 | -5.30 | -5.31 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -3.09 | -4.53 | -4.41 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -4.24 | -5.16 | -5.15 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -4.39 | -5.32 | -5.32 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -4.04 | -4.25 | -4.74 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -4.04 | -4.25 | -4.74 | ||
| MD | -5.28 | -5.75 | -5.79 | |||||||
| MAD | 5.42 | 5.87 | 5.91 | |||||||
| RMSD | 6.04 | 6.45 | 6.48 | |||||||