C18F18 wB97XD (6 trans) -2482.932373 Kekule = -1232 cm-1

DOI: 10.14469/hpc/6131 Metadata

Created: 2019-09-19 14:16

Last modified: 2019-09-20 09:12

Author: Henry Rzepa

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 870KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 51MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB 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 -2482.932373
inchi InChI=1S/C18F18/c19-1-2(20)4(22)6(24)8(26)10(28)12(30)14(32)16(34)18(36)17(35)15(33)13(31)11(29)9(27)7(25)5(23)3(1)21/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+,15-13+,16-14-,17-15-,18-16-,18-17-
inchikey WMAIDLJSQGGYGL-ROTMVBSUSA-N

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