DOI: 10.14469/hpc/3277 Metadata

Created: 2017-11-16 14:24

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	931KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	32MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/1854	A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for one amine cycle.

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/3281	IRC

Subject Keywords

Keyword	Value
inchi	InChI=1S/C6H12B2O5.C2H4O2.CH5N/c1-5-9-7(3)11-6(2)12-8(4,10-5)13-7;1-2(3)4;1-2/h1-4H3;1H3,(H,3,4);2H2,1H3
inchi	InChI=1S/C6H12B2O5.C2H4O2.CH5N/c1-5(9)11-8(4)12-6(2)10-7(3)13-8;1-2(3)4;1-2/h1-4H3;1H3,(H,3,4);2H2,1H3
inchi	InChI=1S/C6H12B2O5.C2H4O2.CH5N/c1-5-9-7(3)11-6(2)12-8(4,10-5)13-7;1-2(3)4;1-2/h1-4H3;1H3,(H,3,4);2H2,1H3
inchikey	PUEYBPIQISWMDN-UHFFFAOYSA-N
inchikey	LTURJDPYEWSWFX-UHFFFAOYSA-N
inchikey	PUEYBPIQISWMDN-UHFFFAOYSA-N

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