DOI: 10.14469/hpc/1578 Metadata

Created: 2016-09-10 17:01

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	554KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	12MB	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/1622	A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for two amine cycle.

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/ch/195396	SPECTRa version

Subject Keywords

Keyword	Value
inchi	InChI=1S/C3H13BN2O.C3H7BO3/c1-4(7,5-2)6-3;1-3(5)7-4(2)6/h5,7H,6H2,1-3H3;6H,1-2H3
inchikey	XPMDNRWTVIBQPU-UHFFFAOYSA-N

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