Acetonitrile-C6F6-wb97xd-augpcSseq1

DOI: 10.14469/hpc/8623 Metadata

Created: 2021-07-22 15:26

Last modified: 2021-11-28 10:18

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 313KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 6MB 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/9863 Wb97xd/aug-pcSseq1

Subject Keywords

KeywordValue
Gibbs_Energy -827.331124
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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