DOI: 10.14469/hpc/1529 Metadata

Created: 2016-09-08 11:11

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	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	17MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	5KB	chemical/x-cml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/1621	A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for three amine cycle.

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/ch/195357	SPECTRa version

Subject Keywords

Keyword	Value
inchi	InChI=1S/2C2H8BNO.C2H4O2.CH5N/c2*1-3(5)4-2;1-2(3)4;1-2/h2*4-5H,1-2H3;1H3,(H,3,4);2H2,1H3
inchikey	ZRMANRUHBCUREZ-UHFFFAOYSA-N

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