ArB(OH)2-trimer+2benzylamine, cyclic, cis, + benzoic acid, Def2-TZVPP, G = -3449.545188, 1 -ve freq

DOI: 10.14469/hpc/12400 Metadata

Created: 2023-03-20 07:57

Last modified: 2025-03-02 16:27

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
cyclic-trimer+2A+1Acid-6-3-7.gjf 5KB chemical/x-gaussian-input Gaussian input file
cyclic-trimer+2A+1Acid-6-3-7.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 189MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry
Rawbinaryarray.baf 318MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/15018 Catalytic amidation: Miscellaneous

Subject Keywords

KeywordValue
Gibbs_Energy -3449.545188
inchi InChI=1S/C25H21B3Cl3NO3.C7H9N.C7H6O2/c29-23-15-7-4-12-20(23)26-33-27(21-13-5-8-16-24(21)30)35-28(34-26,22-14-6-9-17-25(22)31)32-18-19-10-2-1-3-11-19;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6/h1-17H,18,32H2;1-5H,6,8H2;1-5H,(H,8,9)
inchikey OKSHILOCDLXJOW-UHFFFAOYSA-N

Edit