Density functional: PW91
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | h | n2o | n2ohts | -1 | -1 | 1 | 17.7 | -7.94 | -8.17 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -29.70 | -30.07 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -14.04 | -14.11 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -14.04 | -14.11 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -8.23 | -8.35 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -8.23 | -8.35 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -12.13 | -12.28 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -15.87 | -16.13 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -11.28 | -11.37 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -25.27 | -25.39 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -13.02 | -13.47 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -18.79 | -19.21 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -10.71 | -10.94 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -10.71 | -10.94 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -7.46 | -7.46 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -7.46 | -7.46 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -8.12 | -8.69 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -8.12 | -8.69 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -7.26 | -7.33 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -7.26 | -7.33 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -10.39 | -10.66 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -8.26 | -8.80 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -5.23 | -5.25 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -8.07 | -8.17 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -11.85 | -12.26 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -11.01 | -11.26 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -9.42 | -9.50 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -4.22 | -4.22 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -9.67 | -9.84 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | -1.77 | -1.82 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -5.13 | -5.32 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 1.76 | 1.67 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -2.36 | -2.69 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | -1.60 | -1.77 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -5.12 | -6.07 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -3.57 | -3.68 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -2.15 | -2.15 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -1.96 | -1.93 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -6.17 | -6.30 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -9.51 | -9.71 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -11.54 | -11.71 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -8.54 | -8.67 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -8.08 | -8.40 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -6.01 | -6.25 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -11.91 | -12.29 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -10.87 | -11.29 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -6.19 | -6.35 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -6.19 | -6.35 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -15.54 | -15.87 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -14.99 | -15.36 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -7.71 | -8.23 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -8.99 | -9.49 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -12.48 | -13.00 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -9.91 | -10.53 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -14.34 | -14.43 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -9.50 | -9.58 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -14.79 | -15.05 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -9.64 | -9.96 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -4.78 | -5.06 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -6.49 | -6.90 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -7.64 | -7.75 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -14.76 | -14.89 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -5.28 | -5.52 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -7.78 | -8.13 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -20.91 | -21.11 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -17.03 | -17.28 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -8.44 | -8.91 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -11.50 | -11.95 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -7.11 | -7.81 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -11.91 | -12.52 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -10.05 | -10.75 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -7.92 | -8.70 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -9.72 | -10.25 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -9.33 | -9.87 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -8.26 | -8.60 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -8.26 | -8.60 | ||
| MD | -9.55 | -9.83 | |||||||
| MAD | 9.60 | 9.87 | |||||||
| RMSD | 10.78 | 11.04 | |||||||