2026-10-16T08:55:47Z https://data.mendeley.com/oai

oai:data.mendeley.com/t2kzy9tjvj.2 2024-10-14T08:08:46Z

Pramanik, Chirantan data for the manuscript 'Ab initio density functional theory study of magnesium and sulfate impurities in CaCO3 and their effects on mineral-solution equilibrium isotope fractionations' by Chirantan Pramanik and Itay Halevy Mendeley Data DFT and DFPT calculations output files and phonon csv files (using plane wave PBE xc-functional and the PAW pseudopotentials in Quantum ESPRESSO and DFT-B3LYP functional and Pople basis sets in Gaussian) for the manuscript 'Ab initio density functional theory study of magnesium and sulfate impurities in CaCO3 and their effects on mineral-solution equilibrium isotope fractionations' by Chirantan Pramanik and Itay Halevy. Python scripts for partition functions and stable isotope fractionation calculations are also included. Geochemistry Low-Temperature Geochemistry Isotope Geochemistry Sedimentary Geochemistry Isotope Exchange Isotope Effect Carbonate Mineral Halevy, Itay Dataset doi:10.17632/t2kzy9tjvj.2 oai:data.mendeley.com/t2kzy9tjvj.2 Creative Commons Attribution 4.0 International http://creativecommons.org/licenses/by/4.0 https://data.mendeley.com/datasets/t2kzy9tjvj 2024-10-14T08:08:46Z