C14F14 (4 trans) b3lyp - Kekule = 1128 cm-1

DOI: 10.14469/hpc/6147 Metadata

Created: 2019-09-20 14:37

Last modified: 2019-09-24 18:41

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 538KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 31MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/6139 The Kekulé vibration as a function of ring size looked at in a different way.

Subject Keywords

KeywordValue
Gibbs_Energy -1931.828735
inchi InChI=1S/C14F14/c15-1-2(16)4(18)6(20)8(22)10(24)12(26)14(28)13(27)11(25)9(23)7(21)5(19)3(1)17/b2-1-,3-1-,4-2-,5-3-,6-4+,7-5+,8-6+,9-7+,10-8+,11-9+,12-10-,13-11-,14-12-,14-13-
inchikey JEEFIQBVJFSPPT-WKKSONJJSA-N

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