DOI: 10.14469/hpc/7646 Metadata

Created: 2020-12-10 20:06

Last modified: 2020-12-12 15:44

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	5MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	5MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	3KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/7584	Is cyanogen chloride (fluoride) a source of CN(+)?

Subject Keywords

Keyword	Value
inchi	InChI=1S/C8H9O.2Al.7ClH/c1-7(9)8-5-3-2-4-6-8;;;;;;;;;/h2-6,8H,1H3;;;7*1H/q-1;2*+4;;;;;;;/p-7
inchi	InChI=1S/C6H6.C2H4ClO.2Al.6ClH/c1-2-4-6-5-3-1;1-2(3)4;;;;;;;;/h1-6H;3H,1H3;;;6*1H/q;;+2;+4;;;;;;/p-6
inchi	InChI=1S/C8H9O.2Al.7ClH/c1-7(9)8-5-3-2-4-6-8;;;;;;;;;/h2-6,8H,1H3;;;7*1H/q-1;2*+4;;;;;;;/p-7
inchikey	QKSJSWBXMIMBKQ-UHFFFAOYSA-G
inchikey	CQQANDULJKUTOT-UHFFFAOYSA-H
inchikey	QKSJSWBXMIMBKQ-UHFFFAOYSA-G

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