DOI: 10.14469/hpc/1862 Metadata

Created: 2016-11-01 12:26

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	13MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	chemical/x-cml	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/2C2H4O2.2CH5BO2/c4*1-2(3)4/h2*1H3,(H,3,4);2*3-4H,1H3
inchi	InChI=1S/C6H18B2O8/c1-5(9)11-17-15-7(3)13-20-16(8(4)14-19-15)18-12-6(2)10/h11-12H,1-4H3
inchi	InChI=1S/2C2H4O2.2CH5BO2/c4*1-2(3)4/h2*1H3,(H,3,4);2*3-4H,1H3
inchikey	HAEGHXFREYTVFE-UHFFFAOYSA-N
inchikey	HDQLFQDYHRPUNN-UHFFFAOYSA-N
inchikey	HAEGHXFREYTVFE-UHFFFAOYSA-N

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