Data_FirstPrinciples_EthaneClumpedIsotope

Published: 1 September 2026| Version 1 | DOI: 10.17632/6dxxgcd8n8.1
Contributor:
Xinyu Xia

Description

Data for manuscript "First-principles constraints on clumped isotope fractionation in ethane during thermal and microbial formation and consumption": the Cartesian coordinates of all modeled species, vibrational frequencies of small molecules, and vibration contributed energies of large molecules obtained from quantum chemical simulations. It will be updated after the publication of this manuscript.

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Isotope Geochemistry, Kinetic Isotope Effect, DFT Method Application, Hydrocarbon Gas, Hydrogen Isotope, Carbon Isotope, Isotope Biogeochemistry

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