DOI: 10.14469/hpc/3879 Metadata

Created: 2018-03-11 11:19

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	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	269KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	4MB	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/935	11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C6H5BO2/c1-2-4-6-5(3-1)8-7-9-6/h1-4,7H
inchikey	CENMEJUYOOMFFZ-UHFFFAOYSA-N

Edit