TS5, o-Cl-Ph-B(OH) two boron new TS new aryl rotamers G =-2788.745343 ==> B-O bond G = -2749.496949

DOI: 10.14469/hpc/11986 Metadata

Created: 2022-12-05 07:35

Last modified: 2025-03-02 16:55

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-14-4-5.gjf 4KB chemical/x-gaussian-input Gaussian input file
checkpoint-14-4-5.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint-14.fchk 20MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 10KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/15018 Catalytic amidation: Miscellaneous

Subject Keywords

KeywordValue
Gibbs_Energy -2749.496949
inchi InChI=1S/C26H23B2Cl2NO4.C7H6O2/c29-24-17-9-7-15-22(24)27(33)35-28(23-16-8-10-18-25(23)30)34-26(32,21-13-5-2-6-14-21)31-19-20-11-3-1-4-12-20;8-7(9)6-4-2-1-3-5-6/h1-18,33H,19,31H2;1-5H,(H,8,9)/t26-;/m0./s1
inchi InChI=1S/C14H14NO.C12H9B2Cl2O3.C7H6O2/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;15-11-7-3-1-5-9(11)13(17)19-14(18)10-6-2-4-8-12(10)16;8-7(9)6-4-2-1-3-5-6/h1-10H,11,15H2;1-8,17H;1-5H,(H,8,9)
inchi InChI=1S/C26H23B2Cl2NO4.C7H6O2/c29-24-17-9-7-15-22(24)27(33)35-28(23-16-8-10-18-25(23)30)34-26(32,21-13-5-2-6-14-21)31-19-20-11-3-1-4-12-20;8-7(9)6-4-2-1-3-5-6/h1-18,33H,19,31H2;1-5H,(H,8,9)/t26-;/m0./s1
inchikey CFFVCIQXSLFNIJ-UHFFFAOYSA-N
inchikey CFRLOBCHMQOWQD-SNYZSRNZSA-N

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