Density functional: XLYP
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 | -9.06 | -9.62 | -9.92 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -19.80 | -20.61 | -21.53 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -14.85 | -15.03 | -15.09 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -14.85 | -15.03 | -15.09 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -7.66 | -7.76 | -8.35 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -7.66 | -7.76 | -8.35 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -14.38 | -15.04 | -14.80 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -14.39 | -15.80 | -15.33 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -12.89 | -13.10 | -13.19 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -23.49 | -23.71 | -23.90 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -13.57 | -15.14 | -14.89 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -18.52 | -19.34 | -20.11 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -10.33 | -11.80 | -11.28 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -10.33 | -11.80 | -11.28 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -7.93 | -7.78 | -8.05 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -7.93 | -7.78 | -8.05 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -8.07 | -10.23 | -10.98 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -8.07 | -10.23 | -10.98 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -8.36 | -8.68 | -9.45 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -8.36 | -8.68 | -9.45 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -10.09 | -11.90 | -10.95 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -7.69 | -9.64 | -11.07 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -6.03 | -6.10 | -6.03 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -8.48 | -8.74 | -10.18 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -11.06 | -13.02 | -12.69 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -11.10 | -12.74 | -12.04 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -9.46 | -9.84 | -10.01 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -7.54 | -8.36 | -7.65 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -9.22 | -9.44 | -9.94 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | -2.43 | -2.60 | -2.66 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -5.12 | -5.69 | -5.97 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 0.28 | -0.07 | -0.16 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -2.69 | -3.77 | -3.87 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | -3.81 | -4.45 | -4.50 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -1.62 | -4.50 | -5.18 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -8.62 | -9.06 | -8.77 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -1.06 | -0.89 | -1.06 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -1.02 | -0.89 | -0.84 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -8.91 | -9.20 | -9.56 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -5.07 | -5.37 | -6.26 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -7.97 | -8.51 | -8.58 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -11.79 | -12.33 | -12.25 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -4.29 | -5.17 | -5.41 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -7.43 | -8.25 | -8.24 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -8.40 | -9.57 | -9.72 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -8.98 | -10.20 | -10.45 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -6.54 | -6.66 | -7.04 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -6.54 | -6.66 | -7.04 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -12.12 | -13.41 | -13.38 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -12.01 | -13.32 | -13.37 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -4.93 | -6.33 | -7.26 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -4.24 | -5.58 | -6.79 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -8.97 | -10.36 | -10.57 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -8.18 | -10.12 | -10.07 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -12.43 | -12.90 | -12.77 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -14.27 | -14.73 | -14.56 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -12.14 | -13.00 | -13.16 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -7.03 | -7.95 | -8.25 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -5.37 | -5.89 | -6.56 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -2.33 | -3.07 | -4.34 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -9.47 | -9.84 | -9.89 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -11.34 | -11.71 | -11.87 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -5.99 | -6.62 | -7.12 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -2.26 | -2.97 | -4.14 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -18.64 | -18.89 | -19.96 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -12.84 | -13.09 | -14.58 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -5.15 | -6.43 | -6.83 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -8.46 | -9.70 | -10.08 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -3.66 | -5.66 | -5.80 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -8.55 | -10.00 | -10.49 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -5.73 | -7.45 | -7.80 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -4.95 | -7.20 | -7.21 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -5.61 | -7.07 | -7.35 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -6.41 | -7.90 | -8.18 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -3.19 | -3.63 | -5.22 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -3.19 | -3.63 | -5.22 | ||
| MD | -8.46 | -9.30 | -9.62 | |||||||
| MAD | 8.46 | 9.30 | 9.62 | |||||||
| RMSD | 9.58 | 10.33 | 10.58 | |||||||