DOI: 10.14469/hpc/6133 Metadata

Created: 2019-09-19 15:02

Last modified: 2019-09-20 09:14

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	606KB	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

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	-1931.827445
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-AYACJPNASA-N

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