o-Cl-phenyl, with 2-aminopyridine, G = -2678.401688 iso 1 G = -2678.401853 => Chloroform G = -2678.403320

DOI: 10.14469/hpc/13777 Metadata

Created: 2024-02-10 07:50

Last modified: 2024-10-02 10:03

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
Procter2-3-2-3-6-2.gjf 3KB chemical/x-gaussian-input Gaussian input file
Procter2-3-2-3-6-2.log 869KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 73MB 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 -2678.403320
inchi InChI=1S/C23H18B3Cl3N2O3/c27-20-12-4-1-9-17(20)24-32-25(18-10-2-5-13-21(18)28)34-26(33-24,19-11-3-6-14-22(19)29)31-16-8-7-15-23(31)30/h1-16H,30H2
inchikey FBSXPBDVOSORDF-UHFFFAOYSA-N

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