Start point 3 for C-O break, pinned-back-2,6-diiPr-B-Ph, Benzoic acid/benzylamine, G = -1733.426619

DOI: 10.14469/hpc/11728 Metadata

Created: 2022-11-07 14:15

Last modified: 2022-11-07 16:34

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.gjf 4KB chemical/x-gaussian-input Gaussian input file
checkpoint-3-2-2-2.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 19MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 10KB 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 -1733.426619
inchi InChI=1S/C26H30BNO3.C7H6O2/c1-19(2)22-16-11-17-23-24(22)27(31-26(23,3)4,28-18-20-12-7-5-8-13-20)30-25(29)21-14-9-6-10-15-21;8-7(9)6-4-2-1-3-5-6/h5-17,19H,18,28H2,1-4H3;1-5H,(H,8,9)
inchi InChI=1S/C33H36BNO5/c1-24(2)28-21-14-22-29-32(28)33(29,3,4)40-34(32,38-30(36)26-17-10-6-11-18-26)35(23-25-15-8-5-9-16-25)41-39-31(37)27-19-12-7-13-20-27/h5-22,24,35,37H,23H2,1-4H3
inchi InChI=1S/C26H30BNO3.C7H6O2/c1-19(2)22-16-11-17-23-24(22)27(31-26(23,3)4,28-18-20-12-7-5-8-13-20)30-25(29)21-14-9-6-10-15-21;8-7(9)6-4-2-1-3-5-6/h5-17,19H,18,28H2,1-4H3;1-5H,(H,8,9)
inchikey YEGUFOPYOYPUIU-UHFFFAOYSA-N
inchikey SBXZVZCFKBUUHP-UHFFFAOYSA-N

Edit