Benzene 5A1g ROCCSD/Def2-SVP Kekule mode =1599 cm-1

DOI: 10.14469/hpc/6630 Metadata

Created: 2020-01-04 08:43

Last modified: 2020-01-06 07:44

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 5MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 773KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'
benzene-quintet-fc-light-H.log 51KB chemical/x-gaussian-log Gaussian log file with light hydrogens

Member of collection / collaboration

DOIDescription
10.14469/hpc/6624 The singlet and open shell high-spin states of [4], [6] and [8]-annulenes and their Kekule vibrational modes

Subject Keywords

KeywordValue
Gibbs_Energy -230.995574
inchi InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
inchikey UHOVQNZJYSORNB-UHFFFAOYSA-N

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