DOI: 10.14469/hpc/1256 Metadata

Created: 2016-08-10 13:29

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/195393	SPECTRa version of 2 amine version

Subject Keywords

Keyword	Value
inchi	InChI=1S/C7H23B2N3O3/c1-7(13,15-8(2)10-4)12(6)9(3,14)11-5/h10-14H,1-6H3/t7-/m1/s1
inchi	InChI=1S/C5H15BN2O2.C2H8BNO/c1-5(9,7-3)10-6(2)8-4;1-3(5)4-2/h7-9H,1-4H3;4-5H,1-2H3/t5-;/m1./s1
inchikey	QEECYJXWMIZZLR-SSDOTTSWSA-N
inchikey	BVISIVACHWQQJU-NUBCRITNSA-N

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