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20200415_radical_database.sdf.gz (263.88 MB)

Chemical table file of optimized structures.

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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
A compressed SDF file containing all optimized structures in the chemical table file format. Additional property fields include SMILES, Enthalpy, FreeEnergy, SCFEnergy, AtomCharges, RotConstants, VibFreqs, and IRIntensity. The title field of each molecule gives the name of the corresponding log file in the log directory.

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