perfluoroprop-1-ene-Diethylether-B3LYP/aug-cc-pvdz

DOI: 10.14469/hpc/9637 Metadata

Created: 2021-10-21 14:47

Last modified: 2021-11-10 13:21

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
perfluoroprop-1-ene.gjf 795 chemical/x-gaussian-input Gaussian input file
perfluoroprop-1-ene.log 201KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 2MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 1KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9857 B3LYP/aug-cc-pvdz

Subject Keywords

KeywordValue
Gibbs_Energy -713.419253
inchi InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9
inchikey HCDGVLDPFQMKDK-UHFFFAOYSA-N

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