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WCPT18 results

Density functional: r2SCAN-3c

Reference values and deviations (result - reference) of the respective functional in kcal/mol.

# Systems Stoichiometry Ref. r2SCAN-3c
1 reac1 ts1 -1 1 36.76 -1.16
2 reac2 ts2 -1 1 36.21 -1.85
3 reac3 ts3 -1 1 60.95 -3.64
4 reac4 ts4 -1 1 47.52 -1.61
5 reac5 ts5 -1 1 65.68 -2.93
6 reac6 ts6 -1 1 81.24 -3.12
7 reac7 ts7 -1 1 32.00 -0.76
8 reac8 ts8 -1 1 28.97 -2.11
9 reac9 ts9 -1 1 58.80 -4.32
10 reac1 h2o ts1h2o -1 -1 1 5.40 -4.00
11 reac2 h2o ts2h2o -1 -1 1 2.68 -4.36
12 reac3 h2o ts3h2o -1 -1 1 28.78 -8.52
13 reac4 h2o ts4h2o -1 -1 1 8.68 -2.36
14 reac5 h2o ts5h2o -1 -1 1 33.89 -7.20
15 reac6 h2o ts6h2o -1 -1 1 59.63 -11.18
16 reac7 h2o ts7h2o -1 -1 1 5.83 -4.77
17 reac8 h2o ts8h2o -1 -1 1 3.54 -5.80
18 reac9 h2o ts9h2o -1 -1 1 33.22 -9.67
MD -4.41
MAD 4.41
RMSD 5.28