DOI: 10.14469/hpc/6344 Metadata

Created: 2019-11-26 06:49

Last modified: 2019-11-29 06:25

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	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	50MB	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	-1424.666178
inchi	InChI=1S/C11H17N3O8.3H2O/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;;;/h2-7,13-19H,1,12H2;3*1H2/t2-,3-,4-,5+,6-,7+,9+,10-,11+;;;/m1.../s1
inchi	InChI=1S/C11H23N3O11/c12-8-13-6(17)2-4-9(18,1-15)5-3(16)10(2,14-8)7-11(21-4,22-5)25(26-19,27-20)29-24-28-23-7/h2-7,13-20,24H,1,12H2/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1
inchi	InChI=1S/C11H17N3O8.3H2O/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;;;/h2-7,13-19H,1,12H2;3*1H2/t2-,3-,4-,5+,6-,7+,9+,10-,11+;;;/m1.../s1
inchikey	UABSHYZOSXSMCH-QOZOJKKESA-N
inchikey	CYMLGIFNMROUFC-WYNVPTRISA-N

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