back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to DARC main page   back to PW1PW main page

DARC results

Density functional: PW1PW

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)
1 ethene butadiene P1/$A -1 -1 1 -45.4 -3.07 -5.18
2 ethine butadiene P2/$A -1 -1 1 -60.8 -6.62 -7.75
3 ethene cpdiene P3/$A -1 -1 1 -29.9 -0.13 -2.67
4 ethine cpdiene P4/$A -1 -1 1 -33.6 -2.49 -4.08
5 ethene chdiene P5/$A -1 -1 1 -37.6 -0.15 -2.98
6 ethine chdiene P6/$A -1 -1 1 -49.0 -3.01 -4.88
7 furane malein P7/$A -1 -1 1 -14.0 4.04 0.28
8 furane malein P7X/$A -1 -1 1 -15.9 3.78 0.15
9 furane maleinNH P8/$A -1 -1 1 -16.8 4.08 0.17
10 furane maleinNH P8X/$A -1 -1 1 -18.9 3.79 0.02
11 cpdiene malein P9/$A -1 -1 1 -31.7 3.20 -0.98
12 cpdiene malein P9X/$A -1 -1 1 -32.2 2.97 -1.18
13 cpdiene maleinNH P10/$A -1 -1 1 -34.2 3.27 -1.07
14 cpdiene maleinNH P10X/$A -1 -1 1 -34.6 2.99 -1.29
MD 0.90 -2.24
MAD 3.11 2.33
RMSD 3.47 3.26