Methoxy-2,6-di-OH-Phenyl borate, G = -597.467614

DOI: 10.14469/hpc/11730 Metadata

Created: 2022-11-07 19:56

Last modified: 2022-11-09 11:11

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
ts-2-6-6-2-6.gjf 1KB chemical/x-gaussian-input Gaussian input file
ts-2-6-6-2-6.log 997KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB 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 -597.467614
inchi InChI=1S/C7H9BO4/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,9-11H,1H3
inchikey DPLTXKYEWGMNKI-UHFFFAOYSA-N

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