DOI: 10.14469/hpc/8400 Metadata

Created: 2021-07-12 19:34

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	9KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	74MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	19KB	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/2C24H13O8.2C10H16N.2H2O/c2*25-19-11-5-1-3-7-13(11)23(29)21(19,27)15-9-16-18(10-17(15)31-23)32-24(30)14-8-4-2-6-12(14)20(26)22(16,24)28;2*1-11(2,3)9-10-7-5-4-6-8-10;;/h2*1-10,27-29H;2*4-8H,9H2,1-3H3;2*1H2/t2*21-,22+,23-,24+;;;;/m10..../s1
inchikey	CVIOKMPYQIQRRJ-YNKBRVNQSA-N

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