DOI: 10.14469/hpc/1059 Metadata

Created: 2016-07-22 20:31

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	15MB	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/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/195256	SPECTRa version

Subject Keywords

Keyword	Value
inchi	InChI=1S/C4H10BNO2.C3H13BN2O/c1-4(7)8-5(2)6-3;1-4(7,5-2)6-3/h6H,1-3H3;5,7H,6H2,1-3H3
inchi	InChI=1S/C4H10BNO2.C2H8BNO.CH5N/c1-4(7)8-5(2)6-3;1-3(5)4-2;1-2/h6H,1-3H3;4-5H,1-2H3;2H2,1H3
inchikey	SYQUYQSYYWWZHX-UHFFFAOYSA-N
inchikey	ICLHVWURZQSECC-UHFFFAOYSA-N

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