Density functional: PW91P86
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | h | n2o | n2ohts | -1 | -1 | 1 | 17.7 | -11.85 | -12.01 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -30.97 | -31.20 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -18.09 | -18.13 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -18.09 | -18.13 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -11.83 | -11.85 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -11.83 | -11.85 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -16.07 | -16.30 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -17.49 | -17.94 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -14.19 | -14.24 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -26.34 | -26.40 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -14.45 | -14.99 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -20.21 | -20.53 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -12.21 | -12.67 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -12.21 | -12.67 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -7.93 | -7.83 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -7.93 | -7.83 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -9.47 | -10.22 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -9.47 | -10.22 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -7.82 | -7.87 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -7.82 | -7.87 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -12.01 | -12.61 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -9.19 | -9.84 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -5.72 | -5.71 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -8.27 | -8.28 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -13.13 | -13.72 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -12.78 | -13.29 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -9.68 | -9.75 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -4.65 | -4.90 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -13.13 | -13.19 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | -1.61 | -1.65 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -8.10 | -8.29 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 2.02 | 1.89 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -5.44 | -5.74 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | -1.50 | -1.68 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -6.28 | -7.14 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -3.91 | -4.05 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -2.57 | -2.52 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -2.06 | -2.03 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -9.70 | -9.79 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -10.46 | -10.55 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -12.91 | -13.06 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -12.18 | -12.33 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -9.00 | -9.24 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -9.61 | -9.83 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -13.38 | -13.74 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -11.95 | -12.31 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -9.51 | -9.54 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -9.51 | -9.54 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -17.06 | -17.46 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -16.30 | -16.70 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -8.76 | -9.23 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -10.13 | -10.59 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -13.98 | -14.40 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -10.92 | -11.50 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -15.66 | -15.81 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -12.88 | -13.03 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -16.33 | -16.59 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -10.68 | -10.96 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -7.98 | -8.12 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -7.09 | -7.28 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -11.16 | -11.27 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -16.10 | -16.21 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -8.48 | -8.67 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -8.34 | -8.54 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -22.60 | -22.67 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -18.31 | -18.39 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -9.53 | -9.90 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -12.91 | -13.28 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -8.18 | -8.77 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -13.39 | -13.82 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -11.40 | -11.91 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -9.02 | -9.67 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -11.02 | -11.45 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -10.45 | -10.88 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -8.74 | -8.80 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -8.74 | -8.80 | ||
| MD | -11.17 | -11.42 | |||||||
| MAD | 11.22 | 11.47 | |||||||
| RMSD | 12.34 | 12.58 | |||||||