Fluoroform-THF-MP2/aug-cc-pvdz/OPT

DOI: 10.14469/hpc/9312 Metadata

Created: 2021-10-08 13:42

Last modified: 2021-10-27 14:57

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
fluoroform.gjf 504 chemical/x-gaussian-input Gaussian input file
fluoroform.log 79KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 593KB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 786 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9856 MP2/aug-cc-pvdz

Subject Keywords

KeywordValue
inchi InChI=1S/CHF3/c2-1(3)4/h1H
inchikey XPDWGBQVDMORPB-UHFFFAOYSA-N

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