(Z)-1-fluoroprop-1-ene-B3LYP/aug-cc-pvdz

DOI: 10.14469/hpc/8921 Metadata

Created: 2021-09-07 17:17

Last modified: 2021-10-27 15:11

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
(Z)-1-fluoroprop-1-ene.gjf 790 chemical/x-gaussian-input Gaussian input file
(Z)-1-fluoroprop-1-ene.log 195KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 1KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9858 B3LYP+GD3BJ/aug-cc-pvdz

Subject Keywords

KeywordValue
Gibbs_Energy -217.129291
inchi InChI=1S/C3H5F/c1-2-3-4/h2-3H,1H3/b3-2-
inchikey VJGCZWVJDRIHNC-IHWYPQMZSA-N

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