TI7: o-Cl-Ph-B two boron G = -2788.768493 + second benzylamine on B, G = -3115.349544 => Chlorine rotamer 1 G = -3115.354199

DOI: 10.14469/hpc/11905 Metadata

Created: 2022-11-23 11:26

Last modified: 2022-11-29 15:05

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-5-4-10-8-2-3-2.gjf 5KB chemical/x-gaussian-input Gaussian input file
checkpoint-5-4-10-8-2-3-2.log 4MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 31MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 13KB 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
Gibbs_Energy -3115.354199
inchi InChI=1S/C34H34B2Cl2N2O4.C7H6O2/c1-41-36(31-22-12-14-24-33(31)38)43-34(29-19-9-4-10-20-29,39-25-27-15-5-2-6-16-27)42-35(44-36,30-21-11-13-23-32(30)37)40-26-28-17-7-3-8-18-28;8-7(9)6-4-2-1-3-5-6/h2-24H,25-26,39-40H2,1H3;1-5H,(H,8,9)/t34-;/m1./s1
inchikey OPNXWVZIXMEYNH-MDYNBEAQSA-N

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