TS5, o-Cl-Ph-B(OH) two boron new TS new aryl rotamers G =-2788.745343 ==> -2749.497049 benzyl/BOH l rotamer G =-2749.493269

DOI: 10.14469/hpc/12000 Metadata

Created: 2022-12-08 17:35

Last modified: 2025-03-03 04:52

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-14-4-3-5-2.gjf 4KB chemical/x-gaussian-input Gaussian input file
checkpoint-14-4-3-5-2.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 -2749.493269
inchi InChI=1S/C26H24B2Cl2NO4.C7H5O2/c29-24-17-9-7-15-22(24)27(32)35-28(33,23-16-8-10-18-25(23)30)34-26(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/h1-18,32-33H,19,31H2;1-5H
inchi InChI=1S/C26H23B2Cl2NO4.C7H6O2/c29-24-17-9-7-15-22(24)27(32)35-28(33,23-16-8-10-18-25(23)30)34-26(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)
inchi InChI=1S/C26H24B2Cl2NO4.C7H5O2/c29-24-17-9-7-15-22(24)27(32)35-28(33,23-16-8-10-18-25(23)30)34-26(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/h1-18,32-33H,19,31H2;1-5H
inchikey PXFCPUAJEOXDPU-UHFFFAOYSA-N
inchikey BWBGMBANYJDDAK-UHFFFAOYSA-N

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