DOI: 10.14469/hpc/6141 Metadata

Created: 2019-09-20 09:34

Last modified: 2019-09-24 18:41

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	642KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	15MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	2KB	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	-1379.217174
inchi	InChI=1S/C10F10/c11-1-3(13)7(17)8(18,4(1)14)10(20)6(16)2(12)5(15)9(7,10)19/t7-,8-,9+,10+/m0/s1
inchi	InChI=1S/C10F10/c11-1-2(12)4(14)6(16)8(18)10(20)9(19)7(17)5(15)3(1)13/b2-1-,3-1-,4-2?,5-3?,6-4+,7-5+,8-6?,9-7?,10-8-,10-9-
inchi	InChI=1S/C10F10/c11-1-3(13)7(17)8(18,4(1)14)10(20)6(16)2(12)5(15)9(7,10)19/t7-,8-,9+,10+/m0/s1
inchikey	OWEXBLCSMXZGKA-YALHFWSSSA-N
inchikey	RUWJTFFAETXAST-AXTSPUMRSA-N

Edit