DOI: 10.14469/hpc/3771 Metadata

Created: 2018-03-05 19:05

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	314KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	6MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	2KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/3768	11B NMR chemical shifts computed at the wB97XD/aug-pcSseg-1/SCRF=solvent method.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C6H15B/c1-4-7(5-2)6-3/h4-6H2,1-3H3
inchikey	LALRXNPLTWZJIJ-UHFFFAOYSA-N

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