Removal of OMe from B(OMe)3 by acetic acid, TS1, G = -827.764488, IRC => Intermediate 2, G = -827.767926

DOI: 10.14469/hpc/11678 Metadata

Created: 2022-11-02 15:16

Last modified: 2022-11-07 16:32

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-21.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-21.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint-21.fchk 2MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11297 Uses of B(OMe)3

Subject Keywords

KeywordValue
Gibbs_Energy -827.767926
inchi InChI=1S/C4H9BO4.C2H4O2.CH4O/c1-4(6)9-5(7-2)8-3;1-2(3)4;1-2/h1-3H3;1H3,(H,3,4);2H,1H3
inchi InChI=1S/C7H17BO7/c1-6(9)15-8(10-3,11-4)14(5)16-12-7(2)13-17-15/h1-5H3
inchi InChI=1S/C4H9BO4.C2H4O2.CH4O/c1-4(6)9-5(7-2)8-3;1-2(3)4;1-2/h1-3H3;1H3,(H,3,4);2H,1H3
inchikey ZIQAMSOPJXRWMD-UHFFFAOYSA-N
inchikey TXHUVMQHDMNIJG-UHFFFAOYSA-N

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