DOI: 10.14469/hpc/1674 Metadata

Created: 2016-09-25 07:14

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	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	95KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	23MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	0	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/C14H26BN3O2/c1-16(2)15(17(3)4,18(5)6)20-14(19)12-13-10-8-7-9-11-13/h7-11,16H,12H2,1-6H3
inchikey	ZBIDVZFXJUXKRC-UHFFFAOYSA-N

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