Density functional: OLYP
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 | -6.54 | -8.00 | -9.02 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -22.70 | -25.13 | -26.95 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -11.80 | -12.21 | -12.69 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -11.80 | -12.21 | -12.69 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -7.24 | -7.45 | -8.76 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -7.24 | -7.45 | -8.76 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -10.23 | -10.76 | -11.16 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -8.36 | -11.09 | -10.72 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -9.55 | -10.27 | -10.50 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -16.20 | -16.96 | -17.39 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -7.83 | -10.63 | -10.49 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -12.32 | -12.98 | -14.65 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -3.86 | -7.01 | -6.36 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -3.86 | -7.01 | -6.36 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -4.85 | -5.42 | -5.41 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -4.85 | -5.42 | -5.41 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -1.37 | -5.74 | -5.76 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -1.37 | -5.74 | -5.76 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -4.04 | -5.56 | -5.74 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -4.04 | -5.56 | -5.74 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -4.01 | -7.53 | -6.30 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -1.58 | -5.90 | -6.90 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -3.38 | -4.01 | -3.65 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -4.75 | -6.48 | -7.56 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -5.16 | -9.38 | -9.15 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -4.06 | -7.48 | -6.37 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -6.94 | -8.55 | -8.69 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -2.44 | -4.28 | -2.78 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -9.13 | -10.05 | -11.42 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | -0.83 | -1.40 | -1.45 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -4.54 | -5.72 | -6.84 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 2.36 | 1.98 | 1.40 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -1.70 | -4.27 | -4.84 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | -0.53 | -1.88 | -1.95 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | 0.67 | -4.50 | -5.82 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -3.72 | -3.70 | -3.41 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -2.36 | -1.76 | -2.49 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -1.89 | -1.28 | -1.62 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -6.70 | -7.80 | -8.31 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -4.35 | -5.47 | -6.91 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -5.84 | -7.34 | -8.01 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -8.84 | -10.26 | -10.45 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -3.26 | -5.66 | -6.68 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -6.54 | -8.44 | -8.77 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -6.15 | -8.54 | -9.16 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -5.78 | -8.58 | -9.41 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -6.27 | -6.93 | -8.54 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -6.27 | -6.93 | -8.54 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -9.32 | -12.06 | -12.57 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -8.83 | -11.76 | -12.53 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -2.65 | -5.92 | -6.92 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -3.58 | -6.38 | -7.60 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -6.62 | -9.22 | -9.98 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -4.74 | -8.60 | -9.16 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -9.11 | -10.20 | -10.31 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -10.45 | -11.55 | -11.57 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -8.23 | -10.09 | -10.44 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -6.09 | -8.44 | -9.22 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -4.73 | -5.95 | -7.21 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -0.64 | -2.63 | -4.72 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -9.34 | -10.51 | -10.90 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -8.10 | -9.27 | -9.92 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -5.04 | -6.63 | -7.57 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -1.80 | -3.74 | -5.76 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -14.03 | -15.14 | -16.48 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -12.82 | -13.95 | -15.95 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -4.58 | -7.56 | -8.43 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -5.51 | -8.12 | -9.00 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -3.08 | -7.01 | -7.68 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -5.71 | -8.43 | -9.52 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -4.34 | -7.63 | -8.57 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -2.86 | -7.21 | -7.68 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -4.22 | -7.26 | -8.05 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -4.44 | -7.70 | -8.43 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -4.66 | -6.82 | -8.88 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -4.66 | -6.82 | -8.88 | ||
| MD | -5.84 | -7.78 | -8.41 | |||||||
| MAD | 5.92 | 7.83 | 8.44 | |||||||
| RMSD | 7.05 | 8.65 | 9.29 | |||||||