DOI: 10.14469/hpc/4174 Metadata

Created: 2018-05-17 06:27

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	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	20MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/312	Amide

Subject Keywords

Keyword	Value
inchi	InChI=1S/C8H10BO5.C2H8N/c10-8(14-9(11,12)13)6-7-4-2-1-3-5-7;1-3-2/h1-5,11-13H,6H2;3H2,1-2H3
inchi	InChI=1S/C10H18BNO5/c1-12-8-18-17(19-12)11(14,15)16-10(13)7-9-5-3-2-4-6-9/h2-6,12,14-15,17H,7-8H2,1H3
inchi	InChI=1S/C8H10BO5.C2H8N/c10-8(14-9(11,12)13)6-7-4-2-1-3-5-7;1-3-2/h1-5,11-13H,6H2;3H2,1-2H3
inchikey	WOUOKNDCFHMUEF-UHFFFAOYSA-N
inchikey	XUYNIGNFBQFQKQ-UHFFFAOYSA-N
inchikey	WOUOKNDCFHMUEF-UHFFFAOYSA-N

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