Theoretical evaluation of kinetic triple oxygen isotope fractionation during phosphoric acid digestion of carbonates

Description

The optimized geometries of the associated reactants, transition states, and products, along with their corresponding vibrational frequencies computed at the B3LYP/6-311+G(d,p) level of theory, are listed in Table S1. Statistical analyses of hydrogen-bond networks in the modeled reaction system are provided in Table S2. Frequency scaling factors for B3LYP/6-311+G(d,p) relative to B3LYP/6-311++G(2d,2p), B3LYP/6-311++G(3df,2p), and B3LYP/aug-cc-pVQZ are summarized in Table S3. Recalculated θ values based on the experimental data of Bergel et al. are presented in Table S4.

Institutions

• Nanjing University

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