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DARC results

Density functional: O3LYP

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/$A -1 -1 1 -45.4 -1.11 -4.36 -5.81
2 ethine butadiene P2/$A -1 -1 1 -60.8 -5.38 -7.13 -9.79
3 ethene cpdiene P3/$A -1 -1 1 -29.9 1.92 -1.99 -3.41
4 ethine cpdiene P4/$A -1 -1 1 -33.6 -1.36 -3.82 -6.38
5 ethene chdiene P5/$A -1 -1 1 -37.6 2.07 -2.30 -4.02
6 ethine chdiene P6/$A -1 -1 1 -49.0 -1.81 -4.70 -7.71
7 furane malein P7/$A -1 -1 1 -14.0 7.46 1.69 -0.65
8 furane malein P7X/$A -1 -1 1 -15.9 7.04 1.47 -0.21
9 furane maleinNH P8/$A -1 -1 1 -16.8 7.59 1.59 -0.73
10 furane maleinNH P8X/$A -1 -1 1 -18.9 7.07 1.30 -0.35
11 cpdiene malein P9/$A -1 -1 1 -31.7 6.19 -0.22 -2.58
12 cpdiene malein P9X/$A -1 -1 1 -32.2 5.82 -0.53 -2.44
13 cpdiene maleinNH P10/$A -1 -1 1 -34.2 6.30 -0.34 -2.70
14 cpdiene maleinNH P10X/$A -1 -1 1 -34.6 5.88 -0.66 -2.57
MD 3.41 -1.43 -3.53
MAD 4.79 2.29 3.53
RMSD 5.36 3.00 4.51