Density functional: SCAN
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 | -8.29 | -8.31 | -8.39 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -17.68 | -17.70 | -17.84 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -12.34 | -12.34 | -12.36 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -12.34 | -12.34 | -12.36 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -8.56 | -8.58 | -8.62 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -8.56 | -8.58 | -8.62 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -10.41 | -10.48 | -10.48 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -10.26 | -10.33 | -10.37 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -12.63 | -12.67 | -12.67 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -16.11 | -16.15 | -16.15 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -10.60 | -10.77 | -10.79 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -14.32 | -14.48 | -14.50 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -9.43 | -9.48 | -9.53 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -9.43 | -9.48 | -9.53 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -6.11 | -6.09 | -6.11 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -6.11 | -6.09 | -6.11 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -8.09 | -8.17 | -8.33 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -8.09 | -8.17 | -8.33 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -6.84 | -6.81 | -6.87 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -6.84 | -6.81 | -6.87 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -11.26 | -11.33 | -11.38 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -4.84 | -4.91 | -5.07 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -5.71 | -5.69 | -5.71 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -4.50 | -4.48 | -4.54 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -10.18 | -10.25 | -10.35 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -9.77 | -9.84 | -9.88 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -7.54 | -7.49 | -7.57 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -3.42 | -3.38 | -3.42 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -10.42 | -10.42 | -10.49 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | -1.22 | -1.22 | -1.24 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -7.03 | -7.04 | -7.11 |
| 32 | hco | hcots | -1 | 1 | 22.8 | 1.14 | 1.13 | 1.10 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -6.57 | -6.63 | -6.71 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | 1.08 | 1.04 | 1.01 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -5.71 | -5.96 | -6.13 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -2.35 | -2.42 | -2.40 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -1.79 | -1.79 | -1.79 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -0.68 | -0.68 | -0.67 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -7.63 | -7.63 | -7.68 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -7.29 | -7.29 | -7.37 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -6.95 | -6.96 | -7.02 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -10.82 | -10.82 | -10.87 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -4.53 | -4.57 | -4.67 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -8.15 | -8.19 | -8.26 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -7.64 | -7.76 | -7.80 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -7.78 | -7.91 | -7.97 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -7.33 | -7.33 | -7.39 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -7.33 | -7.33 | -7.39 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -10.45 | -10.49 | -10.59 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -10.57 | -10.62 | -10.73 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -4.53 | -4.61 | -4.75 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -7.82 | -7.90 | -8.03 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -8.02 | -8.25 | -8.25 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -7.39 | -7.63 | -7.67 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -8.86 | -8.86 | -8.90 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -12.04 | -12.04 | -12.07 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -12.10 | -12.17 | -12.20 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -5.42 | -5.50 | -5.56 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -6.14 | -6.18 | -6.26 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -5.12 | -5.16 | -5.29 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | 6.06 | 6.05 | 6.01 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | 3.11 | 3.10 | 3.05 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -6.62 | -6.64 | -6.72 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -5.66 | -5.68 | -5.80 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -13.95 | -13.95 | -14.03 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -10.56 | -10.56 | -10.67 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -4.24 | -4.34 | -4.45 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -9.61 | -9.71 | -9.81 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -3.57 | -3.77 | -3.88 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -9.91 | -10.10 | -10.18 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -6.42 | -6.68 | -6.74 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -5.57 | -5.84 | -5.92 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -6.18 | -6.32 | -6.41 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -6.30 | -6.44 | -6.53 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -6.02 | -6.04 | -6.15 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -6.02 | -6.04 | -6.15 | ||
| MD | -7.36 | -7.41 | -7.48 | |||||||
| MAD | 7.66 | 7.71 | 7.77 | |||||||
| RMSD | 8.37 | 8.42 | 8.48 | |||||||