DOI: 10.14469/hpc/1767 Metadata

Created: 2016-10-13 10:12

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	13MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	0	chemical/x-cml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/312	Amide

Subject Keywords

Keyword	Value
inchi	InChI=1S/C6H23B2N4.C2H3O2.H2O/c1-7(9-3)12(6)8(2,10-4)11-5;1-2(3)4;/h9-10,12H,11H2,1-6H3;1H3;1H2
inchi	InChI=1S/C8H28B2N4O3/c1-8-16-18-14(7,19-20(15)17-8)10(3,12-5)13(6)9(2)11-4/h11-13,15H,1-7H3
inchikey	Try -H option for more information.
inchikey	FGHPYZVNIGPEFL-UHFFFAOYSA-N
inchikey	PTUSBHRJBXTEBA-UHFFFAOYSA-N
inchikey	Try -H option for more information.

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