Density functional: M08HX
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) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | ethene | butadiene | P1/$A | -1 | -1 | 1 | -45.4 | -1.42 | -1.52 |
2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -1.79 | -1.85 |
3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 0.37 | 0.28 |
4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 0.62 | 0.56 |
5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | -0.22 | -0.37 |
6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | -0.42 | -0.50 |
7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 2.90 | 2.69 |
8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 3.10 | 2.88 |
9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 2.90 | 2.66 |
10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 3.09 | 2.86 |
11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 1.25 | 0.98 |
12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 1.25 | 0.98 |
13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 1.28 | 0.99 |
14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 1.25 | 0.96 |
MD | 1.01 | 0.83 | |||||||
MAD | 1.56 | 1.43 | |||||||
RMSD | 1.86 | 1.71 |