TS4 from alex for C-O break, rotamer6, Def2-SVPP, B-Ph instead of B-OMe, G = -924.250072, DG = 30.6

DOI: 10.14469/hpc/11387 Metadata

Created: 2022-10-12 07:33

Last modified: 2022-10-13 09:12

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.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-23-10-3-6-4.log 651KB 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 -924.250072
inchi InChI=1S/C10H16BNO3.C2H4O2/c1-10(13,12-2)15-11(14-3)9-7-5-4-6-8-9;1-2(3)4/h4-8H,12H2,1-3H3;1H3,(H,3,4)/t10-;/m0./s1
inchi InChI=1S/C7H8BO2.C3H8NO.C2H4O2/c1-10-8(9)7-5-3-2-4-6-7;1-3(5)4-2;1-2(3)4/h2-6H,1H3;4H2,1-2H3;1H3,(H,3,4)
inchi InChI=1S/C10H16BNO3.C2H4O2/c1-10(13,12-2)15-11(14-3)9-7-5-4-6-8-9;1-2(3)4/h4-8H,12H2,1-3H3;1H3,(H,3,4)/t10-;/m0./s1
inchikey DXJOYWZXONLZBG-UHFFFAOYSA-N
inchikey FWDWAJZNPWMXNO-PPHPATTJSA-N

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