Start point from alex for C-O break, Def2-TSPP, conformer 1, B-Ph instead of B-OMe, G = -924.298841

DOI: 10.14469/hpc/11381 Metadata

Created: 2022-10-11 16:36

Last modified: 2022-10-12 06:54

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-29-6-2-5.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-29-6-2-5.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 4MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11341 Catalytic amidation using a single-boron catalyst model for PhB(OMe)2

Subject Keywords

KeywordValue
Gibbs_Energy -924.298837
inchi InChI=1S/C10H16BNO3.C2H4O2/c1-9(13)15-11(12-2,14-3)10-7-5-4-6-8-10;1-2(3)4/h4-8H,12H2,1-3H3;1H3,(H,3,4)
inchi InChI=1S/C12H20BNO5/c1-10(15)19-13(16-4,12-8-6-5-7-9-12)14(3)20-17-11(2)18-21-19/h5-9,14H,1-4H3
inchi InChI=1S/C10H16BNO3.C2H4O2/c1-9(13)15-11(12-2,14-3)10-7-5-4-6-8-10;1-2(3)4/h4-8H,12H2,1-3H3;1H3,(H,3,4)
inchikey AEYUTGCCJOBMIW-UHFFFAOYSA-N
inchikey BSWDRCGKMOVOPQ-UHFFFAOYSA-N

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