DOI: 10.14469/hpc/6307 Metadata

Created: 2019-11-18 06:50

Last modified: 2019-11-29 06:29

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	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	49MB	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/6278	The structure of tetrodotoxin

Subject Keywords

Keyword	Value
Gibbs_Energy	-2614.673269
inchi	InChI=1S/C12H18Cl3N3O8/c13-12(14,15)27-26-5-4-9(22,1-19)3-2-6(20)17-8(16)18-10(2,5)7(21)11(23,24-3)25-4/h2-7,19-23,26H,1H2,(H3,16,17,18)/t2-,3-,4+,5-,6-,7+,9+,10-,11+/m1/s1
inchi	InChI=1S/C11H17N3O8.CHCl3/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5;2-1(3)4/h2-7,15-20H,1H2,(H3,12,13,14);1H/t2-,3-,4-,5+,6-,7+,9+,10-,11+;/m1./s1
inchikey	UQMXNKAQUIYCMK-KDCAHEQLSA-N
inchikey	HYHCZJYDMYITHT-JBHCYYBDSA-N

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