DOI: 10.14469/hpc/8377 Metadata

Created: 2021-07-02 18:10

Last modified: 2021-07-21 07:29

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	808KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	64MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	5KB	application/xml	Optimised geometry
wavefunction.wfn	2MB	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
inchikey	CZMRCDWAGMRECN-UGDNZRGBSA-N

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