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WCPT18 results

Density functional: PWPB95

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 -0.86 -0.78 -0.87
2 reac2 ts2 -1 1 36.21 -1.35 -1.35 -1.34
3 reac3 ts3 -1 1 60.95 -1.86 -1.83 -1.87
4 reac4 ts4 -1 1 47.52 -0.94 -0.95 -0.92
5 reac5 ts5 -1 1 65.68 -1.04 -1.02 -1.04
6 reac6 ts6 -1 1 81.24 -0.26 -0.28 -0.26
7 reac7 ts7 -1 1 32.00 -0.42 -0.30 -0.41
8 reac8 ts8 -1 1 28.97 -0.92 -0.86 -0.90
9 reac9 ts9 -1 1 58.80 -1.76 -1.67 -1.75
10 reac1 h2o ts1h2o -1 -1 1 5.40 -0.07 -0.51 -0.41
11 reac2 h2o ts2h2o -1 -1 1 2.68 -0.36 -0.87 -0.71
12 reac3 h2o ts3h2o -1 -1 1 28.78 -1.58 -2.25 -2.01
13 reac4 h2o ts4h2o -1 -1 1 8.68 0.30 -0.25 -0.10
14 reac5 h2o ts5h2o -1 -1 1 33.89 -0.82 -1.48 -1.25
15 reac6 h2o ts6h2o -1 -1 1 59.63 -2.26 -3.05 -2.80
16 reac7 h2o ts7h2o -1 -1 1 5.83 0.24 -0.32 -0.26
17 reac8 h2o ts8h2o -1 -1 1 3.54 -0.13 -0.74 -0.65
18 reac9 h2o ts9h2o -1 -1 1 33.22 -1.57 -2.35 -2.17
MD -0.87 -1.16 -1.10
MAD 0.93 1.16 1.10
RMSD 1.14 1.40 1.32