Start point 3 for C-O break, alt- B-o-Cl-Ph, Benzoic acid/benzylamine, G = -1997.759884

DOI: 10.14469/hpc/11694 Metadata

Created: 2022-11-03 11:17

Last modified: 2022-11-07 16:35

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-29-6-3-4-4.gjf 3KB chemical/x-gaussian-input Gaussian input file
checkpoint-29-6-3-4-4.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 14MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 8KB 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 -1997.759884
inchi InChI=1S/C21H21BClNO3.C7H6O2/c1-26-22(19-14-8-9-15-20(19)23,24-16-17-10-4-2-5-11-17)27-21(25)18-12-6-3-7-13-18;8-7(9)6-4-2-1-3-5-6/h2-15H,16,24H2,1H3;1-5H,(H,8,9)
inchi InChI=1S/C28H27BClNO5/c1-33-29(25-19-11-12-20-26(25)30)31(21-22-13-5-2-6-14-22)37-34-28(24-17-9-4-10-18-24)35-38-36(29)27(32)23-15-7-3-8-16-23/h2-20,31H,21H2,1H3
inchi InChI=1S/C21H21BClNO3.C7H6O2/c1-26-22(19-14-8-9-15-20(19)23,24-16-17-10-4-2-5-11-17)27-21(25)18-12-6-3-7-13-18;8-7(9)6-4-2-1-3-5-6/h2-15H,16,24H2,1H3;1-5H,(H,8,9)
inchikey KKSCOMMKCQGIEF-UHFFFAOYSA-N
inchikey BQRZPFWAJXOBSN-UHFFFAOYSA-N

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