DOI: 10.14469/hpc/14885 Metadata

Created: 2024-12-17 07:36

Last modified: 2024-12-20 08:50

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
345-F-triphenoxylborate-2-2-2-5-5.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
345-F-triphenoxylborate-2-2-2-5-5.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	92MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	7KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	159MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/14892	Computational data for tris(3,4,5-trifluorophenyl) borates and boroxines

Subject Keywords

Keyword	Value
Gibbs_Energy	-2418.935600
inchi	InChI=1S/C23H12B3F9N2O6/c27-14-5-11(6-15(28)21(14)33)38-24-41-25(39-12-7-16(29)22(34)17(30)8-12)43-26(42-24,37-4-2-1-3-20(37)36)40-13-9-18(31)23(35)19(32)10-13/h1-10H,36H2
inchikey	PJPMURQHOWGZBI-UHFFFAOYSA-N

Edit