N-Methylacetamine+acetic acid complex, B3LYP+GD3+BJ/Def2-SVPP G = -477.162229

DOI: 10.14469/hpc/11673 Metadata

Created: 2022-11-02 13:51

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
actic-acid+N-methylacetamide.gjf 1KB chemical/x-gaussian-input Gaussian input file
actic-acid+N-methylacetamide.log 961KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB 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 -477.162229
inchi InChI=1S/C3H7NO.C2H4O2/c1-3(5)4-2;1-2(3)4/h1-2H3,(H,4,5);1H3,(H,3,4)
inchi InChI=1S/C5H11NO3/c1-4-6(3)10-8-5(2)9-11-7-4/h1-3H3
inchi InChI=1S/C3H7NO.C2H4O2/c1-3(5)4-2;1-2(3)4/h1-2H3,(H,4,5);1H3,(H,3,4)
inchikey VBCRRIUENAWQTR-UHFFFAOYSA-N
inchikey UBXVUFBUOVCKSL-UHFFFAOYSA-N

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