Density functional: mPWLYP
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 | -9.74 | -9.98 | -10.16 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -22.88 | -23.23 | -23.61 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -15.81 | -15.87 | -15.93 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -15.81 | -15.87 | -15.93 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -8.43 | -8.48 | -8.67 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -8.43 | -8.48 | -8.67 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -14.81 | -15.21 | -15.07 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -16.00 | -16.69 | -16.46 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -13.46 | -13.60 | -13.62 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -25.34 | -25.49 | -25.54 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -14.46 | -15.41 | -15.20 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -19.37 | -20.02 | -20.09 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -11.33 | -11.99 | -11.76 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -11.33 | -11.99 | -11.76 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -8.03 | -7.85 | -8.05 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -8.03 | -7.85 | -8.05 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -8.80 | -9.88 | -9.88 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -8.80 | -9.88 | -9.88 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -8.39 | -8.39 | -8.58 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -8.39 | -8.39 | -8.58 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -11.03 | -11.89 | -11.50 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -8.45 | -9.38 | -9.52 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -6.04 | -6.00 | -6.06 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -8.57 | -8.51 | -8.84 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -12.10 | -12.95 | -12.84 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -12.06 | -12.80 | -12.50 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -9.59 | -9.60 | -9.77 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -7.02 | -7.26 | -7.02 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -9.93 | -10.00 | -10.25 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | -2.42 | -2.48 | -2.53 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -5.65 | -5.92 | -6.01 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 0.41 | 0.22 | 0.23 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -3.11 | -3.59 | -3.70 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | -3.92 | -4.21 | -4.23 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -2.92 | -4.40 | -4.59 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -7.98 | -8.25 | -8.13 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -1.25 | -1.19 | -1.24 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -1.11 | -1.07 | -1.05 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -8.94 | -9.06 | -9.19 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -6.58 | -6.70 | -6.98 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -9.69 | -9.90 | -10.00 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -11.72 | -11.92 | -11.95 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -5.77 | -6.14 | -6.34 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -7.63 | -7.99 | -8.05 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -10.06 | -10.72 | -10.72 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -10.13 | -10.80 | -10.87 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -7.08 | -7.11 | -7.35 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -7.08 | -7.11 | -7.35 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -13.85 | -14.46 | -14.46 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -13.57 | -14.19 | -14.23 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -6.17 | -6.93 | -7.15 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -5.67 | -6.42 | -6.65 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -10.69 | -11.56 | -11.55 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -9.27 | -10.37 | -10.32 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -13.90 | -14.11 | -14.07 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -13.81 | -14.01 | -13.96 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -13.61 | -14.09 | -14.08 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -8.34 | -8.84 | -8.92 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -5.79 | -6.05 | -6.31 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -3.84 | -4.16 | -4.61 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -9.76 | -9.90 | -9.97 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -13.08 | -13.21 | -13.32 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -6.41 | -6.69 | -6.88 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -3.99 | -4.29 | -4.68 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -20.39 | -20.48 | -20.80 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -14.61 | -14.71 | -15.14 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -6.53 | -7.18 | -7.37 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -9.87 | -10.51 | -10.67 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -5.04 | -6.11 | -6.22 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -10.07 | -10.91 | -11.09 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -7.45 | -8.48 | -8.61 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -6.22 | -7.46 | -7.51 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -7.25 | -8.03 | -8.16 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -7.70 | -8.49 | -8.63 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -4.22 | -4.38 | -4.93 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -4.22 | -4.38 | -4.93 | ||
| MD | -9.35 | -9.76 | -9.86 | |||||||
| MAD | 9.36 | 9.77 | 9.86 | |||||||
| RMSD | 10.48 | 10.85 | 10.92 | |||||||