DOI: 10.14469/hpc/3919 Metadata

Created: 2018-03-15 15:16

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	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	379KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	7MB	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/3744	BF3.OEt2 as 11B Reference

Subject Keywords

Keyword	Value
inchi	InChI=1S/C4H10O.BF3/c1-3-5-4-2;2-1(3)4/h3-4H2,1-2H3;
inchi	InChI=1S/C4H10BF3O/c1-3-9(4-2)5(6,7)8/h3-4H2,1-2H3
inchi	InChI=1S/C4H10O.BF3/c1-3-5-4-2;2-1(3)4/h3-4H2,1-2H3;
inchikey	KZMGYPLQYOPHEL-UHFFFAOYSA-N
inchikey	MZTVMRUDEFSYGQ-UHFFFAOYSA-N
inchikey	KZMGYPLQYOPHEL-UHFFFAOYSA-N

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