Density functional: revTPSS0
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 | ethene | butadiene | P1/$A | -1 | -1 | 1 | -45.4 | 0.27 | -2.06 | -2.90 |
2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -3.31 | -4.65 | -6.18 |
3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 0.12 | -2.65 | -3.47 |
4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | -2.94 | -4.74 | -6.20 |
5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 1.02 | -2.18 | -3.13 |
6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | -2.48 | -4.66 | -6.35 |
7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 4.50 | 0.27 | -1.08 |
8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 4.32 | 0.32 | -0.69 |
9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 4.37 | -0.01 | -1.39 |
10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 4.16 | 0.03 | -0.99 |
11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 3.71 | -0.96 | -2.36 |
12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 3.52 | -1.09 | -2.21 |
13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 3.60 | -1.24 | -2.68 |
14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 3.38 | -1.35 | -2.51 |
MD | 1.73 | -1.78 | -3.01 | |||||||
MAD | 2.98 | 1.87 | 3.01 | |||||||
RMSD | 3.30 | 2.50 | 3.54 |