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WCPT18 results

Density functional: M06

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 reac1 ts1 -1 1 36.76 0.14 0.15
2 reac2 ts2 -1 1 36.21 -1.62 -1.61
3 reac3 ts3 -1 1 60.95 -3.25 -3.23
4 reac4 ts4 -1 1 47.52 -1.85 -1.83
5 reac5 ts5 -1 1 65.68 -2.51 -2.49
6 reac6 ts6 -1 1 81.24 -0.46 -0.44
7 reac7 ts7 -1 1 32.00 0.45 0.47
8 reac8 ts8 -1 1 28.97 -1.50 -1.47
9 reac9 ts9 -1 1 58.80 -3.97 -3.94
10 reac1 h2o ts1h2o -1 -1 1 5.40 -0.58 -0.70
11 reac2 h2o ts2h2o -1 -1 1 2.68 -1.58 -1.73
12 reac3 h2o ts3h2o -1 -1 1 28.78 -4.22 -4.40
13 reac4 h2o ts4h2o -1 -1 1 8.68 1.41 1.20
14 reac5 h2o ts5h2o -1 -1 1 33.89 -1.17 -1.40
15 reac6 h2o ts6h2o -1 -1 1 59.63 -5.02 -5.29
16 reac7 h2o ts7h2o -1 -1 1 5.83 0.04 -0.07
17 reac8 h2o ts8h2o -1 -1 1 3.54 -1.00 -1.15
18 reac9 h2o ts9h2o -1 -1 1 33.22 -4.36 -4.54
MD -1.73 -1.80
MAD 1.95 2.01
RMSD 2.48 2.55