DOI: 10.14469/hpc/3440 Metadata

Created: 2017-12-14 10:26

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	42MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	5KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/3436	A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for one amine cycle + D3BJ Dispersion.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C6H12B2O5.C3H7NO.CH5N.H2O/c1-5-9-7(3)11-6(2)12-8(4,10-5)13-7;1-3(5)4-2;1-2;/h1-4H3;1-2H3,(H,4,5);2H2,1H3;1H2
inchi	InChI=1S/C10H26B2N2O7/c1-8(14(7)22-13-6)19-23-20-24-21-11(4)15-9(2)16-12(21,5)18-10(3)17-11/h13H2,1-7H3
inchi	InChI=1S/C6H12B2O5.C3H7NO.CH5N.H2O/c1-5-9-7(3)11-6(2)12-8(4,10-5)13-7;1-3(5)4-2;1-2;/h1-4H3;1-2H3,(H,4,5);2H2,1H3;1H2
inchikey	ZJPKQOSCFMZAOJ-UHFFFAOYSA-N
inchikey	YORGFOPSHUOCCF-UHFFFAOYSA-N
inchikey	ZJPKQOSCFMZAOJ-UHFFFAOYSA-N

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