C22F22 wB97XD 6-trans kekule = -1811 cm-1

DOI: 10.14469/hpc/6158 Metadata

Created: 2019-09-25 06:41

Last modified: 2019-09-25 18:13

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 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 76MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 5KB 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 -3034.611464
inchi InChI=1S/C22F22/c23-1-2(24)4(26)6(28)8(30)10(32)12(34)14(36)16(38)18(40)20(42)22(44)21(43)19(41)17(39)15(37)13(35)11(33)9(31)7(29)5(27)3(1)25/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-,19-17-,20-18-,21-19-,22-20-,22-21-
inchikey JZPYRHBDERTHTJ-LSPJNHOPSA-N

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