DOI: 10.14469/hpc/4476 Metadata

Created: 2018-06-16 07:03

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	9MB	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/4473	Why do flowers such as Red Roses, Peonies, Dahlias, Delphiniums, exhibit so many shades of colours?

Subject Keywords

Keyword	Value
inchi	InChI=1S/C15H11O5.Br/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;/h1-7,16-19H;
inchi	InChI=1S/C15H12BrO5/c17-8-3-1-7(2-4-8)13-14(20)15(16-22-15)12-10(19)5-9(18)6-11(12)21-13/h1-6,16-20H
inchi	InChI=1S/C15H11O5.Br/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;/h1-7,16-19H;
inchikey	XYXJFOZBTLMKOB-UHFFFAOYSA-N
inchikey	BZPJNVSPELKXAO-UHFFFAOYSA-N
inchikey	XYXJFOZBTLMKOB-UHFFFAOYSA-N

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