Single-B, two-amine TS without methanol -2324.291290 ==> -2324.291785

DOI: 10.14469/hpc/11895 Metadata

Created: 2022-11-20 10:51

Last modified: 2022-11-20 11:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
Snge-B-two-amine-2439.890329-17.gjf 4KB chemical/x-gaussian-input Gaussian input file
Snge-B-two-amine-2439.890329-17.log 999KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 21MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 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 -2324.291785
inchi InChI=1S/C14H17BClNO2.C14H14NO.C7H5O2/c1-19-15(18,13-9-5-6-10-14(13)16)17-11-12-7-3-2-4-8-12;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6/h2-10,18H,11,17H2,1H3;1-10H,11,15H2;1-5H
inchikey CHLUXXNKOSEFEZ-UHFFFAOYSA-N

Edit