DMSO-C6F6-B3LYP-augpvdz

DOI: 10.14469/hpc/8609 Metadata

Created: 2021-07-22 10:24

Last modified: 2021-11-08 11:56

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 963 chemical/x-gaussian-input Gaussian input file
gaussian.log 165KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 5MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

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

Subject Keywords

KeywordValue
Gibbs_Energy -827.714671
inchi InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9
inchikey ZQBFAOFFOQMSGJ-UHFFFAOYSA-N

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