3-fluorophenylacetylene

DOI: 10.14469/hpc/9654 Metadata

Created: 2021-10-23 10:08

Last modified: 2022-05-21 09:29

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 217KB 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/9649 3.3 - Supertesting set 19F NMR

Subject Keywords

KeywordValue
Gibbs_Energy -407.469020
inchi InChI=1S/C8H5F/c1-2-7-4-3-5-8(9)6-7/h1,3-6H
inchikey PTRUTZFCVFUTMW-UHFFFAOYSA-N

Edit