back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to DARC main page   back to MPWKCIS1K main page

DARC results

Density functional: MPWKCIS1K

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/$A -1 -1 1 -45.4 -3.52 -6.58 -8.07
2 ethine butadiene P2/$A -1 -1 1 -60.8 -6.74 -8.37 -11.00
3 ethene cpdiene P3/$A -1 -1 1 -29.9 0.26 -3.44 -4.90
4 ethine cpdiene P4/$A -1 -1 1 -33.6 -1.32 -3.63 -6.18
5 ethene chdiene P5/$A -1 -1 1 -37.6 0.20 -3.89 -5.65
6 ethine chdiene P6/$A -1 -1 1 -49.0 -1.92 -4.63 -7.62
7 furane malein P7/$A -1 -1 1 -14.0 4.11 -1.29 -3.56
8 furane malein P7X/$A -1 -1 1 -15.9 3.62 -1.63 -3.28
9 furane maleinNH P8/$A -1 -1 1 -16.8 4.12 -1.49 -3.75
10 furane maleinNH P8X/$A -1 -1 1 -18.9 3.64 -1.78 -3.40
11 cpdiene malein P9/$A -1 -1 1 -31.7 3.53 -2.47 -4.77
12 cpdiene malein P9X/$A -1 -1 1 -32.2 3.32 -2.65 -4.52
13 cpdiene maleinNH P10/$A -1 -1 1 -34.2 3.60 -2.62 -4.91
14 cpdiene maleinNH P10X/$A -1 -1 1 -34.6 3.33 -2.81 -4.69
MD 1.16 -3.38 -5.45
MAD 3.09 3.38 5.45
RMSD 3.50 3.90 5.84