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Table 4 The computed energy and activation barriers for TS1, TS2 obtained at B3LYP/6-311++g(d, p) level of theory for the formation of product according to Figs. 4 and 5

From: Thermal degradation of aqueous 2-aminoethylethanolamine in CO2 capture; identification of degradation products, reaction mechanisms and computational studies

Species Energy (Ha) Relative energy (Ha) Relative energy (kcal/mol)
Reactant 1 −533.1227263 0 0.00
TS1 −532.8979985 0.22472785 141.02
Product 1 −533.1261536 −0.00342728 −2.15
Reactant 2 −533.1150498 0 0.00
TS2 −532.9009546 0.214095141 134.35
Product 2 −533.1261536 −0.011103859 −6.97