N-Methylacetamide dimer. B3LYP+GDs+BJ/Def2-SVPP, G = -496.546874

DOI: 10.14469/hpc/11677 Metadata

Created: 2022-11-02 15:06

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
N-methylacetamide-dimer.gjf 1KB chemical/x-gaussian-input Gaussian input file
N-methylacetamide-dimer.log 493KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB 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 -496.546874
inchi InChI=1S/2C3H7NO/c2*1-3(5)4-2/h2*1-2H3,(H,4,5)
inchi InChI=1S/C6H14N2O2/c1-5-7(3)11-10-6(2)8(4)12-9-5/h1-4H3
inchi InChI=1S/2C3H7NO/c2*1-3(5)4-2/h2*1-2H3,(H,4,5)
inchikey CSBRJLONRPIWOS-UHFFFAOYSA-N
inchikey CHLYRNGDXUUQKL-UHFFFAOYSA-N

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