DOI: 10.14469/hpc/3420 Metadata

Created: 2017-12-11 06:26

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	1MB	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/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/C7H17B2NO5.C2H4O2/c1-6(11)13-8(3)15-9(4)14-7(2,12)10-5;1-2(3)4/h10,12H,1-5H3;1H3,(H,3,4)/t7-;/m0./s1
inchi	InChI=1S/C9H21B2NO7/c1-7(13)14-10(4)19-11(5)17-9(3)12(6)20-15-8(2)16-21-18-9/h12H,1-6H3/t9-/m1/s1
inchi	InChI=1S/C7H17B2NO5.C2H4O2/c1-6(11)13-8(3)15-9(4)14-7(2,12)10-5;1-2(3)4/h10,12H,1-5H3;1H3,(H,3,4)/t7-;/m0./s1
inchikey	KHAYIGYVZDVBFM-FJXQXJEOSA-N
inchikey	NTYRQMBQGUUHKI-SECBINFHSA-N
inchikey	KHAYIGYVZDVBFM-FJXQXJEOSA-N

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