Trithiomethoxylborate, B3LYP+GD3+BJ/Def2-SVPP, G = -1338.751596

DOI: 10.14469/hpc/11696 Metadata

Created: 2022-11-03 13:57

Last modified: 2022-11-07 16:35

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
trimethylthioborate.gjf 1KB chemical/x-gaussian-input Gaussian input file
trimethylthioborate.log 440KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 902KB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11700 Molecule collection for catalytic amidation using a single-boron catalyst model for B(OR)3 and B(OR)R'

Subject Keywords

KeywordValue
Gibbs_Energy -1338.751596
inchi InChI=1S/C3H9BS3/c1-5-4(6-2)7-3/h1-3H3
inchi InChI=1S/C3H9BS3/c1-5-4-6(5,2)7(4,5)3/h1-3H3
inchi InChI=1S/C3H9BS3/c1-5-4(6-2)7-3/h1-3H3
inchikey XEHFJRIFPWDKKC-UHFFFAOYSA-N
inchikey PCFXNRZVDPDCHY-UHFFFAOYSA-N

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