DOI: 10.14469/hpc/10389 Metadata

Created: 2022-04-26 09:55

Last modified: 2022-04-26 17:28

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
input-14-2.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
input-14-2.log	401KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	6MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	2KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/10261	4.2. Dissociative equilibria between 3- and 4-coordinate boron probed using 19F NMR shifts

Subject Keywords

Keyword	Value
Gibbs_Energy	-558.040055
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	MZTVMRUDEFSYGQ-UHFFFAOYSA-N
inchikey	KZMGYPLQYOPHEL-UHFFFAOYSA-N

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