back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to DARC main page   back to revTPSS0 main page

DARC results

Density functional: revTPSS0

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/$A -1 -1 1 -45.4 0.27 -2.06 -2.90
2 ethine butadiene P2/$A -1 -1 1 -60.8 -3.31 -4.65 -6.18
3 ethene cpdiene P3/$A -1 -1 1 -29.9 0.12 -2.65 -3.47
4 ethine cpdiene P4/$A -1 -1 1 -33.6 -2.94 -4.74 -6.20
5 ethene chdiene P5/$A -1 -1 1 -37.6 1.02 -2.18 -3.13
6 ethine chdiene P6/$A -1 -1 1 -49.0 -2.48 -4.66 -6.35
7 furane malein P7/$A -1 -1 1 -14.0 4.50 0.27 -1.08
8 furane malein P7X/$A -1 -1 1 -15.9 4.32 0.32 -0.69
9 furane maleinNH P8/$A -1 -1 1 -16.8 4.37 -0.01 -1.39
10 furane maleinNH P8X/$A -1 -1 1 -18.9 4.16 0.03 -0.99
11 cpdiene malein P9/$A -1 -1 1 -31.7 3.71 -0.96 -2.36
12 cpdiene malein P9X/$A -1 -1 1 -32.2 3.52 -1.09 -2.21
13 cpdiene maleinNH P10/$A -1 -1 1 -34.2 3.60 -1.24 -2.68
14 cpdiene maleinNH P10X/$A -1 -1 1 -34.6 3.38 -1.35 -2.51
MD 1.73 -1.78 -3.01
MAD 2.98 1.87 3.01
RMSD 3.30 2.50 3.54