TS4 from alex for C-O break, rotamer6, Def2-SVPP, 2,6-diipr-B-Ph instead of B-OMe, G = -1159.822229, DG = 14.9

DOI: 10.14469/hpc/11431 Metadata

Created: 2022-10-13 15:11

Last modified: 2022-10-13 17:35

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-23-10-3-6-4-7.gjf 3KB chemical/x-gaussian-input Gaussian input file
checkpoint-23-10-3-6-4-7.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint-23.fchk 8MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 7KB 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 -1159.822229
inchi InChI=1S/C16H28BNO3.C2H4O2/c1-11(2)13-9-8-10-14(12(3)4)15(13)17(20-7)21-16(5,19)18-6;1-2(3)4/h8-12H,18H2,1-7H3;1H3,(H,3,4)/t16-;/m0./s1
inchi InChI=1S/C13H20BO2.C3H8NO.C2H4O2/c1-9(2)11-7-6-8-12(10(3)4)13(11)14(15)16-5;1-3(5)4-2;1-2(3)4/h6-10H,1-5H3;4H2,1-2H3;1H3,(H,3,4)
inchi InChI=1S/C16H28BNO3.C2H4O2/c1-11(2)13-9-8-10-14(12(3)4)15(13)17(20-7)21-16(5,19)18-6;1-2(3)4/h8-12H,18H2,1-7H3;1H3,(H,3,4)/t16-;/m0./s1
inchikey MGOJKBNZEJCSKA-UHFFFAOYSA-N
inchikey SNWRVHBFYBTWGZ-NTISSMGPSA-N

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