TS3 using tris(fluoro-t-butyl)borate, B3LYP+GD+BJ/Def2=SVPP, G = -3442.587169 IRC

DOI: 10.14469/hpc/11878 Metadata

Created: 2022-11-14 20:07

Last modified: 2022-11-15 16:06

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-4.gjf 4KB chemical/x-gaussian-input Gaussian input file
checkpoint-4.log 5MB chemical/x-gaussian-log Gaussian log file
checkpoint-4.fchk 28MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 10KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11700 Molecule collection for catalytic amidation using a single-boron catalyst model for B(OR)3 and B(OR)R'

Subject Keywords

KeywordValue
inchi InChI=1S/C15H5BF18O4.C7H9N.C7H6O2/c17-10(18,19)8(11(20,21)22,12(23,24)25)37-16(36-7(35)6-4-2-1-3-5-6)38-9(13(26,27)28,14(29,30)31)15(32,33)34;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6/h1-5H;1-5H,6,8H2;1-5H,(H,8,9)
inchikey BBPMNSOQCPDSLN-UHFFFAOYSA-N

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