TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 => + extra water => extra boron G = -3943.480528 = -4,096.169074

DOI: 10.14469/hpc/12074 Metadata

Created: 2022-12-20 15:04

Last modified: 2025-03-02 16:09

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-5-4-10-6-7-3-5-4-2-4-5-5-18-2-2-10.gjf 6KB chemical/x-gaussian-input Gaussian input file
checkpoint-5-4-10-6-7-3-5-4-2-4-5-5-18-2-2-10.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 40MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/15018 Catalytic amidation: Miscellaneous

Subject Keywords

KeywordValue
Gibbs_Energy -3943.480528
inchi InChI=1S/C25H23B3Cl3NO4.C14H14NO.C7H5O2.H2O/c29-23-15-7-4-12-20(23)26(33)35-27(21-13-5-8-16-24(21)30)36-28(34,22-14-6-9-17-25(22)31)32-18-19-10-2-1-3-11-19;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6;/h1-17,33-34H,18,32H2;1-10H,11,15H2;1-5H;1H2
inchikey OGJJGPQCFDOASW-UHFFFAOYSA-N

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