DFT_Kinetics_Ethane_Propane_Carbon_Isotope

Published: 16 April 2024| Version 1 | DOI: 10.17632/bn45v7wr45.1
Contributor:
Xinyu Xia

Description

Microsoft EXCEL files containing the results of quantum chemical simulations (Cartesian coordinates and electronic energy of modeled species; frequencies for calculating Fig. 3) and calculations to obtain Figs. 2-4 and 6-8 in the paper "Compound-specific, intra-molecular, and clumped 13C fractionations in the thermal generation and decomposition of ethane and propane: a DFT and kinetic investigation".

Files

Categories

Isotope Geochemistry, Isotope Effect, Carbon Isotope

Licence