DOI: 10.14469/hpc/6351 Metadata

Created: 2019-11-29 09:47

Last modified: 2019-11-29 17:06

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	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	66MB	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	-4034.008054
inchi	InChI=1S/C11H17N3O8.2CHCl3/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*2-1(3)4/h2-7,15-20H,1H2,(H3,12,13,14);2*1H/t2-,3-,4-,5+,6-,7+,9+,10-,11+;;/m1../s1
inchi	InChI=1S/C13H19Cl6N3O8/c14-12(15,16)31-30(32-13(17,18)19)11-7(26)10-2(6(25)21-8(20)22-10)4(28-11)9(27,1-23)5(29-11)3(10)24/h2-7,23-27,30H,1H2,(H3,20,21,22)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1
inchi	InChI=1S/C11H17N3O8.2CHCl3/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*2-1(3)4/h2-7,15-20H,1H2,(H3,12,13,14);2*1H/t2-,3-,4-,5+,6-,7+,9+,10-,11+;;/m1../s1
inchikey	LHINRMVGNSVYRB-QOZOJKKESA-N
inchikey	NXHUFGURWBPEPB-BMCLYLDOSA-N

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