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DARC results

Density functional: TPSS

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/$A -1 -1 1 -45.4 9.24 6.23 5.06
2 ethine butadiene P2/$A -1 -1 1 -60.8 4.64 2.85 1.00
3 ethene cpdiene P3/$A -1 -1 1 -29.9 9.48 5.95 4.78
4 ethine cpdiene P4/$A -1 -1 1 -33.6 5.01 2.70 0.88
5 ethene chdiene P5/$A -1 -1 1 -37.6 10.62 6.53 5.24
6 ethine chdiene P6/$A -1 -1 1 -49.0 5.90 3.06 1.03
7 furane malein P7/$A -1 -1 1 -14.0 14.37 8.99 7.46
8 furane malein P7X/$A -1 -1 1 -15.9 14.38 9.33 8.10
9 furane maleinNH P8/$A -1 -1 1 -16.8 14.48 8.98 7.35
10 furane maleinNH P8X/$A -1 -1 1 -18.9 14.34 9.17 7.90
11 cpdiene malein P9/$A -1 -1 1 -31.7 14.37 8.49 6.84
12 cpdiene malein P9X/$A -1 -1 1 -32.2 14.04 8.25 6.87
13 cpdiene maleinNH P10/$A -1 -1 1 -34.2 14.44 8.43 6.68
14 cpdiene maleinNH P10X/$A -1 -1 1 -34.6 14.09 8.21 6.72
MD 11.39 6.94 5.42
MAD 11.39 6.94 5.42
RMSD 11.98 7.33 5.98