345-F-triphenoxylboroxine + 2-amino pyridine via amino N G = -2418.919464

DOI: 10.14469/hpc/14891 Metadata

Created: 2024-12-19 17:23

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

FilenameSizeTypeDescription
345-F-triphenoxylborate-2-2-3-5-2-4-4.gjf 3KB chemical/x-gaussian-input Gaussian input file
345-F-triphenoxylborate-2-2-3-5-2-4-4.log 543KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 92MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry
Rawbinaryarray.baf 159MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

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

Subject Keywords

KeywordValue
Gibbs_Energy -2418.919464
inchi InChI=1S/C18H6B3F9O6.C5H6N2/c22-10-1-7(2-11(23)16(10)28)31-19-34-20(32-8-3-12(24)17(29)13(25)4-8)36-21(35-19)33-9-5-14(26)18(30)15(27)6-9;6-5-3-1-2-4-7-5/h1-6H;1-4H,(H2,6,7)
inchikey IOMFQYVGJFMODQ-UHFFFAOYSA-N

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