BOB cycle, o-Cl-Ph-B and benzoic acid, TS4 @B3LYP+GD3+BJ, Def2-SVPP, benzylamine, G = -2673.143971 + extra water G = -2749.494753

DOI: 10.14469/hpc/12021 Metadata

Created: 2022-12-14 08:29

Last modified: 2025-03-03 04:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
gaussian-2-2-2-2-9-2-2-4-2-2-2-9-9-2-8-2-2-5-11-4-11-3-2-2-2-2-2-3.gjf 4KB chemical/x-gaussian-input Gaussian input file
gaussian-2-2-2-2-9-2-2-4-2-2-2-9-9-2-8-2-2-5-11-4-11-3-2-2-2-2-2-3.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 20MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 10KB chemical/x-cml Optimised geometry
rawbinaryarray.baf 33MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/15018 Catalytic amidation: Miscellaneous

Subject Keywords

KeywordValue
Gibbs_Energy -2749.494753
inchi InChI=1S/C33H27B2Cl2NO5.H2O/c36-30-22-12-10-20-28(30)34(41-32(26-16-6-2-7-17-26)38-24-25-14-4-1-5-15-25)43-35(40,29-21-11-13-23-31(29)37)42-33(39)27-18-8-3-9-19-27;/h1-23,38,40H,24H2;1H2
inchikey LHBVOCZOUQHSFK-UHFFFAOYSA-N

Edit