DOI: 10.14469/hpc/8161 Metadata

Created: 2021-05-02 14:22

Last modified: 2021-05-04 07:02

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	343KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	19MB	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/333	blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/C10H20P2/c1-10(12(5,6)7)8-9-11(2,3)4/h11-12H,2-7H3
inchi	InChI=1S/2C5H10P/c2*1-5-6(2,3)4/h2*6H,2-4H3
inchi	InChI=1S/C10H20P2/c1-10(12(5,6)7)8-9-11(2,3)4/h11-12H,2-7H3
inchikey	PJPHIIUCDMZGLB-UHFFFAOYSA-N
inchikey	LXVWXHAOEKSNJJ-UHFFFAOYSA-N
inchikey	PJPHIIUCDMZGLB-UHFFFAOYSA-N

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