Density functional: revPBE
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 | -5.92 | -6.57 | -7.02 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -23.43 | -24.41 | -25.31 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -11.52 | -11.73 | -11.87 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -11.52 | -11.73 | -11.87 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -6.34 | -6.45 | -6.98 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -6.34 | -6.45 | -6.98 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -10.55 | -11.28 | -11.09 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -11.37 | -13.02 | -12.49 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -9.13 | -9.37 | -9.54 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -20.28 | -20.53 | -20.79 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -9.91 | -11.70 | -11.38 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -16.02 | -16.89 | -17.37 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -7.30 | -9.06 | -8.41 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -7.30 | -9.06 | -8.41 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -6.67 | -6.56 | -6.79 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -6.67 | -6.56 | -6.79 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -5.14 | -7.71 | -7.49 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -5.14 | -7.71 | -7.49 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -6.29 | -6.75 | -6.91 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -6.29 | -6.75 | -6.91 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -7.22 | -9.35 | -8.34 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -5.41 | -7.73 | -7.96 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -4.70 | -4.82 | -4.78 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -7.18 | -7.57 | -8.15 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -8.41 | -10.72 | -10.28 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -7.81 | -9.77 | -8.91 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -8.63 | -9.13 | -9.26 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -4.80 | -5.80 | -4.90 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -7.90 | -8.18 | -8.82 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | -1.80 | -2.01 | -2.08 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -3.76 | -4.40 | -4.74 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 1.33 | 0.95 | 0.88 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -1.11 | -2.38 | -2.59 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | -1.12 | -1.88 | -1.84 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -1.69 | -4.98 | -5.30 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -4.44 | -4.93 | -4.55 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -2.44 | -2.24 | -2.45 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -2.42 | -2.26 | -2.27 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -5.29 | -5.66 | -5.98 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -5.58 | -5.95 | -6.65 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -7.01 | -7.66 | -7.89 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -8.29 | -8.93 | -8.96 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -4.45 | -5.49 | -5.98 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -5.41 | -6.37 | -6.48 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -7.56 | -8.90 | -9.09 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -7.79 | -9.20 | -9.56 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -4.79 | -4.94 | -5.64 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -4.79 | -4.94 | -5.64 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -10.92 | -12.40 | -12.46 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -10.80 | -12.32 | -12.52 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -4.35 | -5.99 | -6.55 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -5.59 | -7.16 | -7.72 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -8.01 | -9.58 | -9.84 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -6.91 | -9.12 | -9.24 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -10.11 | -10.67 | -10.59 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -10.16 | -10.72 | -10.60 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -10.63 | -11.63 | -11.75 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -6.42 | -7.50 | -7.89 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -3.66 | -4.27 | -4.89 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -2.72 | -3.60 | -4.63 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -6.89 | -7.34 | -7.50 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -10.04 | -10.49 | -10.76 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -4.04 | -4.80 | -5.22 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -3.69 | -4.54 | -5.46 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -16.06 | -16.38 | -17.13 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -13.10 | -13.42 | -14.45 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -5.15 | -6.64 | -7.10 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -7.85 | -9.28 | -9.66 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -3.82 | -6.10 | -6.35 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -8.05 | -9.70 | -10.18 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -5.85 | -7.79 | -8.22 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -4.76 | -7.31 | -7.47 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -5.71 | -7.39 | -7.74 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -6.16 | -7.86 | -8.25 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -6.39 | -6.95 | -8.28 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -6.39 | -6.95 | -8.28 | ||
| MD | -7.08 | -8.07 | -8.30 | |||||||
| MAD | 7.11 | 8.10 | 8.32 | |||||||
| RMSD | 8.11 | 9.00 | 9.21 | |||||||