difluoro(phenyl)borane-hexan-B3LYP/aug-cc-pvdz

DOI: 10.14469/hpc/9599 Metadata

Created: 2021-10-21 14:13

Last modified: 2022-03-29 11:09

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
difluoro(phenyl)borane.gjf 1KB chemical/x-gaussian-input Gaussian input file
difluoro(phenyl)borane.log 436KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 4MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry

Member of collection / collaboration

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

Subject Keywords

KeywordValue
Gibbs_Energy -456.308342
inchi InChI=1S/C6H5BF2/c8-7(9)6-4-2-1-3-5-6/h1-5H
inchikey WATLWUFSKRFBOD-UHFFFAOYSA-N

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