Two amine, one boron TS, Cl rotamer, + methanol to match previous -2324.291290 ==> -2439.895393 ==> -3,462.115531 (was -3,462.110467 for chloride rotamer)

DOI: 10.14469/hpc/11896 Metadata

Created: 2022-11-20 10:59

Last modified: 2022-11-23 07:34

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
opt-svpp-ok-7.gjf 5KB chemical/x-gaussian-input Gaussian input file
opt-svpp-ok-7.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 23MB 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 -2439.895393
inchi InChI=1S/C14H17BClNO2.C14H14NO.C7H5O2.CH4O/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;1-2/h2-10,18H,11,17H2,1H3;1-10H,11,15H2;1-5H;2H,1H3
inchikey NMXBDRRCUULTMV-UHFFFAOYSA-N

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