DOI: 10.14469/hpc/6331 Metadata

Created: 2019-11-19 17:24

Last modified: 2019-11-26 07:22

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	3MB	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	-2614.662016
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/h2-7,13-19H,1,12H2;1H/t2-,3-,4-,5+,6-,7+,9+,10-,11+;/m1./s1
inchi	InChI=1S/C12H18Cl3N3O8/c13-12(14,15)27-26-11-7(22)10-2(6(21)17-8(16)18-10)4(24-11)9(23,1-19)5(25-11)3(10)20/h2-7,17-23H,1,16H2/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/h2-7,13-19H,1,12H2;1H/t2-,3-,4-,5+,6-,7+,9+,10-,11+;/m1./s1
inchikey	KVZVYDIAVRXUDY-QOZOJKKESA-N
inchikey	BGNDMLDICIHTDC-JBHCYYBDSA-N

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