o-Cl-phenylboroxine, with Aniline, G = -2662.329888 ==> Chloroform G = -2662.331077

DOI: 10.14469/hpc/13776 Metadata

Created: 2024-02-10 07:50

Last modified: 2024-10-02 10:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
Procter2-3-3-7-2-4-2-3-2.gjf 3KB chemical/x-gaussian-input Gaussian input file
Procter2-3-3-7-2-4-2-3-2.log 932KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 75MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 7KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 125MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/14634 Borate-Catalysed Direct Amidation Reactions of Coordinating Substrates. Computational data

Subject Keywords

KeywordValue
Gibbs_Energy -2662.331077
inchi InChI=1S/C24H19B3Cl3NO3/c28-22-15-7-4-12-19(22)25-32-26(20-13-5-8-16-23(20)29)34-27(33-25,21-14-6-9-17-24(21)30)31-18-10-2-1-3-11-18/h1-17H,31H2
inchi InChI=1S/C18H12B3Cl3O3.C6H7N/c22-16-10-4-1-7-13(16)19-25-20(14-8-2-5-11-17(14)23)27-21(26-19)15-9-3-6-12-18(15)24;7-6-4-2-1-3-5-6/h1-12H;1-5H,7H2
inchi InChI=1S/C24H19B3Cl3NO3/c28-22-15-7-4-12-19(22)25-32-26(20-13-5-8-16-23(20)29)34-27(33-25,21-14-6-9-17-24(21)30)31-18-10-2-1-3-11-18/h1-17H,31H2
inchikey LPYLMRFLDSZPHV-UHFFFAOYSA-N
inchikey YZIIYXJKZUTPAM-UHFFFAOYSA-N

Edit