Density functional: revTPSS
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 | -9.16 | -9.43 | -9.62 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 82.6 | -23.57 | -23.96 | -24.35 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.1 | -13.58 | -13.65 | -13.71 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.1 | -13.58 | -13.65 | -13.71 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 17.8 | -10.12 | -10.17 | -10.38 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 17.8 | -10.12 | -10.17 | -10.38 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.5 | -11.76 | -12.17 | -12.02 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 56.9 | -15.92 | -16.69 | -16.41 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 1.5 | -11.21 | -11.34 | -11.39 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 104.8 | -24.74 | -24.88 | -24.95 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.1 | -11.26 | -12.27 | -12.00 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 59.8 | -17.14 | -17.79 | -17.86 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.6 | -10.57 | -11.34 | -11.03 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.6 | -10.57 | -11.34 | -11.03 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -8.19 | -8.02 | -8.22 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.4 | -8.19 | -8.02 | -8.22 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 2.5 | -8.13 | -9.36 | -9.25 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 2.5 | -8.13 | -9.36 | -9.25 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -7.97 | -8.02 | -8.19 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.5 | -7.97 | -8.02 | -8.19 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.3 | -11.18 | -12.17 | -11.67 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 19.8 | -5.79 | -6.87 | -6.94 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 3.5 | -6.67 | -6.65 | -6.70 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.6 | -6.39 | -6.38 | -6.71 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.7 | -10.89 | -11.87 | -11.68 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.6 | -11.62 | -12.47 | -12.09 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 11.0 | -9.42 | -9.48 | -9.63 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.7 | -7.58 | -7.92 | -7.59 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.6 | -11.18 | -11.27 | -11.53 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.9 | -3.39 | -3.46 | -3.50 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.2 | -8.42 | -8.73 | -8.82 |
| 32 | hco | hcots | -1 | 1 | 22.8 | -0.41 | -0.63 | -0.61 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 2.0 | -6.78 | -7.30 | -7.41 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 42.0 | -3.23 | -3.54 | -3.55 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.4 | -3.26 | -4.81 | -4.98 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 33.0 | -4.81 | -5.10 | -4.95 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.1 | -0.81 | -0.74 | -0.80 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.0 | -1.49 | -1.43 | -1.42 | ||
| 39 | h h | cl | RKT01 | -1 | -1 | 1 | 6.1 | -11.38 | -11.52 | -11.66 |
| 40 | H2 | cl | RKT01 | -1 | -1 | 1 | 8.0 | -4.71 | -4.85 | -5.15 |
| 41 | oh | H2 | RKT02 | -1 | -1 | 1 | 5.2 | -4.86 | -5.10 | -5.19 |
| 42 | H2O | h | RKT02 | -1 | -1 | 1 | 21.6 | -15.73 | -15.96 | -15.98 |
| 43 | ch3 | H2 | RKT03 | -1 | -1 | 1 | 11.9 | -2.90 | -3.30 | -3.52 |
| 44 | CH4 | h | RKT03 | -1 | -1 | 1 | 15.0 | -9.59 | -9.96 | -10.04 |
| 45 | oh | CH4 | RKT04 | -1 | -1 | 1 | 6.3 | -5.75 | -6.40 | -6.44 |
| 46 | H2O | ch3 | RKT04 | -1 | -1 | 1 | 19.5 | -9.83 | -10.50 | -10.61 |
| 47 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -8.06 | -8.10 | -8.37 |
| 48 | h | H2 | RKT06 | -1 | -1 | 1 | 9.7 | -8.06 | -8.10 | -8.37 |
| 49 | oh | NH3 | RKT07 | -1 | -1 | 1 | 3.4 | -9.62 | -10.29 | -10.27 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 13.7 | -10.64 | -11.31 | -11.35 |
| 51 | hcl | ch3 | RKT08 | -1 | -1 | 1 | 1.8 | -4.83 | -5.63 | -5.85 |
| 52 | cl | CH4 | RKT08 | -1 | -1 | 1 | 6.8 | -4.84 | -5.62 | -5.86 |
| 53 | oh | C2H6 | RKT09 | -1 | -1 | 1 | 3.5 | -6.15 | -7.00 | -7.03 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 20.4 | -9.67 | -10.78 | -10.76 |
| 55 | f | H2 | RKT10 | -1 | -1 | 1 | 1.6 | -8.81 | -9.05 | -8.99 |
| 56 | hf | h | RKT10 | -1 | -1 | 1 | 33.8 | -18.89 | -19.13 | -19.05 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 14.4 | -6.36 | -6.83 | -6.86 |
| 58 | oh | ch3 | RKT11 | -1 | -1 | 1 | 8.9 | -8.15 | -8.64 | -8.77 |
| 59 | h | PH3 | RKT12 | -1 | -1 | 1 | 2.9 | -7.53 | -7.78 | -8.08 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 24.7 | -3.13 | -3.46 | -3.96 |
| 61 | h | oh | RKT14 | -1 | -1 | 1 | 10.9 | -13.56 | -13.72 | -13.79 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.2 | -4.99 | -5.16 | -5.26 |
| 63 | h | H2S | RKT16 | -1 | -1 | 1 | 3.9 | -8.31 | -8.62 | -8.81 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.2 | -2.37 | -2.71 | -3.11 |
| 65 | O | hcl | RKT17 | -1 | -1 | 1 | 10.4 | -11.38 | -11.50 | -11.84 |
| 66 | oh | cl | RKT17 | -1 | -1 | 1 | 9.9 | -13.18 | -13.30 | -13.75 |
| 67 | NH2 | ch3 | RKT18 | -1 | -1 | 1 | 8.9 | -5.66 | -6.32 | -6.54 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.0 | -3.36 | -4.01 | -4.19 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 9.8 | -4.79 | -5.88 | -6.00 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 19.4 | -3.26 | -4.09 | -4.30 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 11.3 | -3.44 | -4.45 | -4.62 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.8 | -5.85 | -7.11 | -7.17 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 13.9 | -3.41 | -4.19 | -4.35 |
| 74 | NH3 | ch3 | RKT21 | -1 | -1 | 1 | 16.9 | -6.58 | -7.38 | -7.55 |
| 75 | C5H8 | RKT22 | -1 | 1 | 39.7 | -4.42 | -4.53 | -5.20 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 39.7 | -4.42 | -4.53 | -5.20 | ||
| MD | -8.34 | -8.78 | -8.88 | |||||||
| MAD | 8.34 | 8.78 | 8.88 | |||||||
| RMSD | 9.53 | 9.91 | 9.97 | |||||||