DOI: 10.14469/hpc/6173 Metadata

Created: 2019-09-26 06:53

Last modified: 2019-09-26 08:18

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	106MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	7KB	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	-3587.667619
inchi	InChI=1S/C26F26/c27-1-2(28)4(30)6(32)8(34)10(36)12(38)14(40)16(42)18(44)20(46)22(48)24(50)26(52)25(51)23(49)21(47)19(45)17(43)15(41)13(39)11(37)9(35)7(33)5(31)3(1)29/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+,23-21+,24-22-,25-23-,26-24-,26-25-
inchikey	YADVSULQRWGPKM-XSWONFDMSA-N

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