Cite this as: A. Karton, R. J. O’Reilly, L. Radom. Assessment of theoretical procedures for calculating barrier heights for a diverse set of water-catalyzed proton-transfer reactions. Journal of Physical Chemistry A, 116, 4211–4221 (2012). http://dx.doi.org/10.1021/jp301499y The CCSD(T)/CBS reaction barrier heights are from W1 or W2.2 theory. For further details see Journal of Physical Chemistry A 116, 4211–4221 (2012). http://dx.doi.org/10.1021/jp301499y For each subsets, the barrier heights are obtained as follows: uncat. = tsn.xyz - prodn.xyz (n=1-9, reaction number) 1 H2O cat. = tsn_1w.xyz - prodn.xyz - h2o.xyz (n=1-9, reaction number) 2 H2O cat. = tsn_2w.xyz - prodn.xyz - 2*h2o.xyz (n=1-9, reaction number) subsets Reaction No.(n) Barrier Height (kJ/mol) uncat. 1 153.80 2 196.70 3 293.30 4 198.80 5 287.10 6 339.90 7 130.30 8 167.80 9 256.20 1H2O 1 22.60 2 56.40 3 158.70 4 36.30 5 154.10 6 249.50 7 20.80 8 61.40 9 149.20 2H2O 1 -26.70 2 11.20 3 99.20 4 -17.10 5 87.50 6 207.00 7 -19.40 8 26.30 9 85.50