Start point 3 for C-O break, B-p-NMe2-Ph, Benzoic acid/benzylamine, Def-SVPP, G = -1672.090624

DOI: 10.14469/hpc/11774 Metadata

Created: 2022-11-10 19:27

Last modified: 2022-11-15 16:05

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-3-2-2-4-5.gjf 4KB chemical/x-gaussian-input Gaussian input file
checkpoint-3-2-2-4-5.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 17MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 9KB 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 -1672.090624
inchi InChI=1S/C23H27BN2O3.C7H6O2/c1-26(2)22-16-14-21(15-17-22)24(28-3,25-18-19-10-6-4-7-11-19)29-23(27)20-12-8-5-9-13-20;8-7(9)6-4-2-1-3-5-6/h4-17H,18,25H2,1-3H3;1-5H,(H,8,9)
inchi InChI=1S/C30H33BN2O5/c1-32(2)28-21-19-27(20-22-28)31(35-29(34)25-15-9-5-10-16-25)33(23-24-13-7-4-8-14-24)39-36-30(37-40-38(31)3)26-17-11-6-12-18-26/h4-22,33H,23H2,1-3H3
inchi InChI=1S/C23H27BN2O3.C7H6O2/c1-26(2)22-16-14-21(15-17-22)24(28-3,25-18-19-10-6-4-7-11-19)29-23(27)20-12-8-5-9-13-20;8-7(9)6-4-2-1-3-5-6/h4-17H,18,25H2,1-3H3;1-5H,(H,8,9)
inchikey DSHRVIXWZUKEOG-UHFFFAOYSA-N
inchikey FQERJHARNFMNRF-UHFFFAOYSA-N

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