CBD Di-cation Triplet 3B1g CCSD/Def2-TZVPP Kekule mode B2g -2195 cm-1

DOI: 10.14469/hpc/6944 Metadata

Created: 2020-03-11 10:01

Last modified: 2020-03-17 07:41

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 837 chemical/x-gaussian-input Gaussian input file
gaussian.log 494KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 2MB 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/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 -153.153333
inchi InChI=1S/C4H4/c1-2-4-3-1/h1-4H
inchikey HWEQKSVYKBUIIK-UHFFFAOYSA-N

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