YUHJUG charge =0.7

DOI: 10.14469/hpc/8695 Metadata

Created: 2021-08-02 10:57

Last modified: 2021-08-02 11:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 calculation

Files

FilenameSizeTypeDescription
YUHJUGi1-2-2.gjf 5KB chemical/x-gaussian-input Gaussian input file
YUHJUGi1-2-2.log 60KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 19MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
inchi InChI=1S/2C6H5BF3/c2*8-7(9,10)6-4-2-1-3-5-6/h2*1-5H
inchikey FNBMIERVNQUOPI-UHFFFAOYSA-N

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