back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to WCPT18 main page   back to MPWB1K main page

WCPT18 results

Density functional: MPWB1K

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 reac1 ts1 -1 1 36.76 1.23 1.35 1.22
2 reac2 ts2 -1 1 36.21 0.48 0.48 0.49
3 reac3 ts3 -1 1 60.95 0.27 0.30 0.25
4 reac4 ts4 -1 1 47.52 0.82 0.79 0.84
5 reac5 ts5 -1 1 65.68 1.03 1.05 1.03
6 reac6 ts6 -1 1 81.24 3.99 3.95 3.98
7 reac7 ts7 -1 1 32.00 1.12 1.28 1.12
8 reac8 ts8 -1 1 28.97 0.24 0.31 0.26
9 reac9 ts9 -1 1 58.80 -0.22 -0.08 -0.20
10 reac1 h2o ts1h2o -1 -1 1 5.40 0.40 -0.24 -0.12
11 reac2 h2o ts2h2o -1 -1 1 2.68 0.27 -0.47 -0.27
12 reac3 h2o ts3h2o -1 -1 1 28.78 -0.38 -1.34 -1.03
13 reac4 h2o ts4h2o -1 -1 1 8.68 1.05 0.25 0.43
14 reac5 h2o ts5h2o -1 -1 1 33.89 1.03 0.08 0.37
15 reac6 h2o ts6h2o -1 -1 1 59.63 -1.22 -2.36 -2.05
16 reac7 h2o ts7h2o -1 -1 1 5.83 0.38 -0.44 -0.36
17 reac8 h2o ts8h2o -1 -1 1 3.54 0.37 -0.53 -0.41
18 reac9 h2o ts9h2o -1 -1 1 33.22 -1.00 -2.14 -1.90
MD 0.55 0.13 0.20
MAD 0.86 0.97 0.91
RMSD 1.20 1.38 1.30