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Data · dataset · 2025

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

Listed in Teesside University Research Data Repository

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.

Description

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.

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Catalogue records · 1

Topics

From keywords
Earth & Environmental Science · Geochemistry
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Tabular 65%
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Teesside University Research Data Repositoryoai:data.mendeley.com/4fyj2y4vpt.117 h agoJSON v1
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concepts[field].local:field:earth-environmentalmapping · researchdata tees ac ukconnector:researchdata_tees_ac_uk@1.0.0
concepts[modality].local:modality:tabularenrichment · researchdata tees ac ukkeyword-concept-rules@1.0.0title+description (65%)
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