1-methoxy-2-(trifluoro- methyl)benzene

DOI: 10.14469/hpc/9803 Metadata

Created: 2021-10-25 17:56

Last modified: 2022-05-21 09:34

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
input.log 697KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 7MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9649 3.3 - Supertesting set 19F NMR

Subject Keywords

KeywordValue
Gibbs_Energy -683.593867
inchi InChI=1S/C8H7F3O/c1-12-7-5-3-2-4-6(7)8(9,10)11/h2-5H,1H3
inchikey BHPJMWUXVOTGQU-UHFFFAOYSA-N

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