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20200411_scidata_logs.tar.gz (39.74 GB)

DFT log files for closed-shell and open-shell organic molecules

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posted on 2020-07-15, 09:04 authored by Seonah Kim, Peter C St John, Robert Paton, Yeonjoon Kim, Yanfei Guan, Brian D Etz
raw Gaussian logfiles (M062X/def2TZVP) for optimization + frequency calculations

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    Scientific Data

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    DFTQuantum Chemistry CalculationsMolecular energies

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