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. Author manuscript; available in PMC: 2020 Jul 25.
Published in final edited form as: Chemphyschem. 2019 Mar 5;20(6):815–822. doi: 10.1002/cphc.201801143

Table 4.

Computed dissociation barriers (kJ mol−1) for four different ATM (left) and ADMH (right) adducts in the gas phase.

ΔE (kJ mol−1)
in gas phase		 ΔE (kJ mol−1)
with explicit methanol
ADMH ATM ADMH ATM
2-heptanone 97.8 187.3 70.2 120.3
acetone 94.2 192.4 69.2 119.0
propanal 92.4 215.0 83.0 137.9
acrolein 92.3 196.6 69.8 122.9