C6H5CF3-o-DCB-B3LYP/def2svpp

DOI: 10.14469/hpc/9218 Metadata

Created: 2021-10-07 17:38

Last modified: 2022-04-21 15:57

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
C6H5CF3.gjf 1KB chemical/x-gaussian-input Gaussian input file
C6H5CF3.log 485KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9860 B3LYP/def2svpp

Subject Keywords

KeywordValue
Gibbs_Energy -568.793220
inchi InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
inchikey GETTZEONDQJALK-UHFFFAOYSA-N

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