DOI: 10.14469/hpc/6175 Metadata

Created: 2019-09-27 08:21

Last modified: 2019-09-27 14:26

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	425KB	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

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	-3034.492934
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-XRHNCARCSA-N

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