TS3 for C-O break, G = -807.921627 + 1 H2O solvating carbonyl, G = -884.271089

DOI: 10.14469/hpc/11384 Metadata

Created: 2022-10-12 06:49

Last modified: 2022-11-02 11:40

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-29-6-3-2-5-4.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-29-6-3-2-5-4.log 279KB 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
Gibbs_Energy -884.271089
inchi InChI=1S/C5H14BNO4.C2H4O2.H2O/c1-5(8)11-6(7-2,9-3)10-4;1-2(3)4;/h7H2,1-4H3;1H3,(H,3,4);1H2
inchikey IIXWPSQFDWCVTN-UHFFFAOYSA-N

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