DOI: 10.14469/hpc/3895 Metadata

Created: 2018-03-12 08:55

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	732	chemical/x-gaussian-input	Gaussian input file
gaussian.log	128KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	780KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	1KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/3703	11B NMR chemical shifts computed at the B3LYP+GD3BJ/aug-cc-pvDZ/SCRF=solvent method.

Subject Keywords

Keyword	Value
inchi	InChI=1S/BH6N/c1-2/h1-2H3
inchikey	PJYXJGDRFASJSB-UHFFFAOYSA-N

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