345-F-triphenoxyborate, G = -1839.396494 ==> -1839.396971

DOI: 10.14469/hpc/14886 Metadata

Created: 2024-12-17 07:40

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-2-2-3-5-2-2.gjf 2KB chemical/x-gaussian-input Gaussian input file
345-F-triphenoxylborate-2-2-3-5-2-2.log 318KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 44MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 75MB 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 -1839.396971
inchi InChI=1S/C18H6BF9O3/c20-10-1-7(2-11(21)16(10)26)29-19(30-8-3-12(22)17(27)13(23)4-8)31-9-5-14(24)18(28)15(25)6-9/h1-6H
inchikey MSUHVZVNRVWSCG-UHFFFAOYSA-N

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