Density functional: RPBE
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 | -5.98 | -6.76 | -7.68 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -22.60 | -23.86 | -25.92 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -11.46 | -11.71 | -12.03 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -11.46 | -11.71 | -12.03 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -6.22 | -6.32 | -7.64 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -6.22 | -6.32 | -7.64 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -10.73 | -11.22 | -11.34 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -11.29 | -13.02 | -13.01 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -9.18 | -9.49 | -9.81 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -20.00 | -20.32 | -20.86 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -10.16 | -11.82 | -12.05 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -16.25 | -16.69 | -18.50 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -7.68 | -9.63 | -9.52 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -7.68 | -9.63 | -9.52 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -6.64 | -6.90 | -7.19 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -6.64 | -6.90 | -7.19 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -5.43 | -8.13 | -8.90 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -5.43 | -8.13 | -8.90 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -6.23 | -7.09 | -7.89 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -6.23 | -7.09 | -7.89 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -7.53 | -9.77 | -8.83 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -5.78 | -8.34 | -10.90 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -4.66 | -4.99 | -4.67 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -7.18 | -8.09 | -10.59 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -8.83 | -11.44 | -11.77 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -8.22 | -10.42 | -9.85 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -8.62 | -9.49 | -10.03 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -5.11 | -6.34 | -5.39 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -7.81 | -8.24 | -9.44 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | -1.74 | -2.05 | -2.18 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -3.67 | -4.32 | -5.42 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 1.27 | 1.02 | 0.48 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -1.09 | -2.60 | -3.25 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | -1.08 | -1.95 | -2.25 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -1.70 | -5.04 | -6.60 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -4.72 | -5.05 | -4.32 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -2.52 | -2.20 | -2.64 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -2.47 | -2.20 | -2.24 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -5.45 | -5.99 | -6.66 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -5.31 | -5.86 | -7.61 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -6.66 | -7.50 | -8.09 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -8.57 | -9.38 | -9.59 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -4.25 | -5.51 | -6.52 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -5.52 | -6.63 | -7.02 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -7.29 | -8.70 | -9.39 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -7.82 | -9.36 | -10.29 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -4.68 | -4.93 | -6.02 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -4.68 | -4.93 | -6.02 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -10.62 | -12.19 | -12.85 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -10.60 | -12.24 | -13.13 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -4.28 | -6.08 | -7.40 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -5.42 | -7.06 | -8.85 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -7.75 | -9.34 | -10.10 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -7.00 | -9.28 | -9.93 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -9.89 | -10.53 | -10.68 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -10.65 | -11.29 | -11.34 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -10.44 | -11.53 | -12.07 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -6.36 | -7.60 | -8.51 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -3.64 | -4.36 | -5.38 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -2.44 | -3.58 | -5.81 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -6.98 | -7.62 | -7.98 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -9.69 | -10.33 | -10.94 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -4.03 | -4.96 | -5.85 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -3.33 | -4.41 | -6.68 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -15.81 | -16.30 | -17.95 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -12.86 | -13.36 | -15.84 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -5.06 | -6.72 | -7.72 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -7.76 | -9.31 | -10.27 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -3.78 | -6.13 | -6.87 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -7.96 | -9.64 | -10.69 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -5.65 | -7.62 | -8.57 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -4.81 | -7.41 | -8.02 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -5.51 | -7.28 | -8.15 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -6.15 | -7.99 | -8.88 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -5.94 | -6.98 | -9.31 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -5.94 | -6.98 | -9.31 | ||
| MD | -7.05 | -8.17 | -8.97 | |||||||
| MAD | 7.08 | 8.20 | 8.98 | |||||||
| RMSD | 8.06 | 9.07 | 9.84 | |||||||