TS3 for C-O break, rotamer6, Def2-SVPP, G = -807.882963, DG = 24.3 => 27.4 with Water solvating the sp2-O TS, G = -884.227490 IRC

DOI: 10.14469/hpc/11385 Metadata

Created: 2022-10-12 06:50

Last modified: 2022-11-02 11:45

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-23-3-2-3.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-23-3-2-3.log 7MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB 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
inchi InChI=1S/C3H8NO.C2H7BO3.C2H3O2.H2O/c1-3(5)4-2;1-5-3(4)6-2;1-2(3)4;/h4H2,1-2H3;4H,1-2H3;1H3;1H2
inchi InChI=1S/C3H8NO.C2H6BO3.C2H4O2.H2O/c1-3(5)4-2;1-5-3(4)6-2;1-2(3)4;/h4H2,1-2H3;1-2H3;1H3,(H,3,4);1H2
inchi InChI=1S/C3H8NO.C2H7BO3.C2H3O2.H2O/c1-3(5)4-2;1-5-3(4)6-2;1-2(3)4;/h4H2,1-2H3;4H,1-2H3;1H3;1H2
inchikey JPOYZIJSCZPVFC-UHFFFAOYSA-N
inchikey CHYDBMFXRXRUPR-UHFFFAOYSA-N
inchikey JPOYZIJSCZPVFC-UHFFFAOYSA-N

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