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DARC results

Density functional: revPBE

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/$A -1 -1 1 -45.4 10.54 4.89 2.61
2 ethine butadiene P2/$A -1 -1 1 -60.8 6.09 2.97 -0.88
3 ethene cpdiene P3/$A -1 -1 1 -29.9 12.36 5.52 3.47
4 ethine cpdiene P4/$A -1 -1 1 -33.6 8.23 3.81 0.33
5 ethene chdiene P5/$A -1 -1 1 -37.6 13.20 5.69 3.31
6 ethine chdiene P6/$A -1 -1 1 -49.0 8.86 3.78 -0.26
7 furane malein P7/$A -1 -1 1 -14.0 17.51 8.48 5.40
8 furane malein P7X/$A -1 -1 1 -15.9 17.26 8.49 6.10
9 furane maleinNH P8/$A -1 -1 1 -16.8 17.73 8.40 5.36
10 furane maleinNH P8X/$A -1 -1 1 -18.9 17.33 8.32 5.95
11 cpdiene malein P9/$A -1 -1 1 -31.7 17.71 7.63 4.59
12 cpdiene malein P9X/$A -1 -1 1 -32.2 17.31 7.22 4.65
13 cpdiene maleinNH P10/$A -1 -1 1 -34.2 17.88 7.48 4.47
14 cpdiene maleinNH P10X/$A -1 -1 1 -34.6 17.43 7.07 4.51
MD 14.24 6.41 3.54
MAD 14.24 6.41 3.71
RMSD 14.83 6.68 4.18