DOI: 10.14469/hpc/14888 Metadata

Created: 2024-12-18 07:27

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-2-2-3-11.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
345-F-triphenoxylborate-2-2-3-11.log	517KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	74MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	7KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	125MB	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	-2143.130792
inchi	InChI=1S/C23H12BF9N2O3/c25-14-5-11(6-15(26)21(14)31)36-24(35-4-2-1-3-20(35)34,37-12-7-16(27)22(32)17(28)8-12)38-13-9-18(29)23(33)19(30)10-13/h1-10H,34H2
inchikey	LBFNNCKQGVORHX-UHFFFAOYSA-N

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