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DARC results

Density functional: B97-2

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/$A -1 -1 1 -45.4 4.24 0.15 -3.80
2 ethine butadiene P2/$A -1 -1 1 -60.8 0.16 -1.98 -7.77
3 ethene cpdiene P3/$A -1 -1 1 -29.9 7.14 2.18 -2.05
4 ethine cpdiene P4/$A -1 -1 1 -33.6 4.15 1.06 -5.01
5 ethene chdiene P5/$A -1 -1 1 -37.6 7.50 2.08 -2.55
6 ethine chdiene P6/$A -1 -1 1 -49.0 4.17 0.57 -6.27
7 furane malein P7/$A -1 -1 1 -14.0 11.59 4.50 -0.57
8 furane malein P7X/$A -1 -1 1 -15.9 11.20 4.26 -0.01
9 furane maleinNH P8/$A -1 -1 1 -16.8 11.64 4.32 -0.67
10 furane maleinNH P8X/$A -1 -1 1 -18.9 11.21 4.07 -0.14
11 cpdiene malein P9/$A -1 -1 1 -31.7 11.40 3.53 -1.70
12 cpdiene malein P9X/$A -1 -1 1 -32.2 11.14 3.28 -1.46
13 cpdiene maleinNH P10/$A -1 -1 1 -34.2 11.47 3.36 -1.80
14 cpdiene maleinNH P10X/$A -1 -1 1 -34.6 11.17 3.12 -1.59
MD 8.44 2.46 -2.53
MAD 8.44 2.75 2.53
RMSD 9.22 3.07 3.40