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WCPT18 results

Density functional: MPW1KCIS

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 -2.35 -2.09 -2.42
2 reac2 ts2 -1 1 36.21 -3.48 -3.49 -3.50
3 reac3 ts3 -1 1 60.95 -5.10 -5.04 -5.25
4 reac4 ts4 -1 1 47.52 -3.13 -3.19 -3.11
5 reac5 ts5 -1 1 65.68 -4.09 -4.06 -4.22
6 reac6 ts6 -1 1 81.24 -4.76 -4.83 -4.80
7 reac7 ts7 -1 1 32.00 -2.17 -1.81 -2.28
8 reac8 ts8 -1 1 28.97 -3.37 -3.22 -3.41
9 reac9 ts9 -1 1 58.80 -5.81 -5.52 -5.97
10 reac1 h2o ts1h2o -1 -1 1 5.40 -2.59 -3.97 -4.57
11 reac2 h2o ts2h2o -1 -1 1 2.68 -3.63 -5.20 -5.58
12 reac3 h2o ts3h2o -1 -1 1 28.78 -6.28 -8.34 -8.70
13 reac4 h2o ts4h2o -1 -1 1 8.68 -2.43 -4.10 -4.58
14 reac5 h2o ts5h2o -1 -1 1 33.89 -5.40 -7.39 -7.66
15 reac6 h2o ts6h2o -1 -1 1 59.63 -9.07 -11.49 -12.03
16 reac7 h2o ts7h2o -1 -1 1 5.83 -2.91 -4.66 -5.64
17 reac8 h2o ts8h2o -1 -1 1 3.54 -4.33 -6.23 -7.09
18 reac9 h2o ts9h2o -1 -1 1 33.22 -6.33 -8.76 -9.53
MD -4.29 -5.19 -5.57
MAD 4.29 5.19 5.57
RMSD 4.63 5.72 6.12