345-F-triphenoxyboroxine G = -2115.201590 ==> -2115.200265

DOI: 10.14469/hpc/14887 Metadata

Created: 2024-12-18 07:26

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-2-2-2-6-2-3.gjf 2KB chemical/x-gaussian-input Gaussian input file
345-F-triphenoxylborate-2-2-2-6-2-3.log 390KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 58MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 6KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 100MB 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 -2115.200265
inchi InChI=1S/C18H6B3F9O6/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/h1-6H
inchikey WDZJHIGZWNSTAI-UHFFFAOYSA-N

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