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

Filename	Size	Type	Description
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

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

Subject Keywords

Keyword	Value
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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