Start point 3 for C-O break, B3LYP+GD3+BJ/Def2-SVPP 2,6-OH-B-Ph, Benzoic acid/benzylamine, G = -1688.610726

DOI: 10.14469/hpc/11751 Metadata

Created: 2022-11-08 07:32

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
checkpoint-3-2-2-2-7.gjf 4KB chemical/x-gaussian-input Gaussian input file
checkpoint-3-2-2-2-7.log 9MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 15MB 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 -1688.610726
inchi InChI=1S/C21H22BNO5.C7H6O2/c1-27-22(20-18(24)13-8-14-19(20)25,23-15-16-9-4-2-5-10-16)28-21(26)17-11-6-3-7-12-17;8-7(9)6-4-2-1-3-5-6/h2-14,24-25H,15,23H2,1H3;1-5H,(H,8,9)
inchi InChI=1S/C28H28BNO7/c1-37(38-36-28(34)23-16-9-4-10-17-23)29(26-24(31)18-11-19-25(26)32,30-20-21-12-5-2-6-13-21)35-27(33)22-14-7-3-8-15-22/h2-19,31-32H,20,30H2,1H3
inchi InChI=1S/C21H22BNO5.C7H6O2/c1-27-22(20-18(24)13-8-14-19(20)25,23-15-16-9-4-2-5-10-16)28-21(26)17-11-6-3-7-12-17;8-7(9)6-4-2-1-3-5-6/h2-14,24-25H,15,23H2,1H3;1-5H,(H,8,9)
inchikey YXADBQNZABOEAJ-UHFFFAOYSA-N
inchikey CGDQWUZIOKNCCU-UHFFFAOYSA-N

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