Regeneration, => Displacement of HOH by MeNH2, TS, G = -884.240285

DOI: 10.14469/hpc/11365 Metadata

Created: 2022-10-11 06:41

Last modified: 2022-10-11 14:58

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-21-3-2-5-3-2-3-2-2.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-21-3-2-5-3-2-3-2-2.log 2MB 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 -884.240285
inchi InChI=1S/C4H9BO4.C2H4O2.CH5N.H2O/c1-4(6)9-5(7-2)8-3;1-2(3)4;1-2;/h1-3H3;1H3,(H,3,4);2H2,1H3;1H2
inchikey UMWDMIRRGNIIJB-UHFFFAOYSA-N

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