Acetic acid as dimer B3LYP+GD3+BJ/Dev2-svpp G = -457.773537

DOI: 10.14469/hpc/11669 Metadata

Created: 2022-11-02 13:21

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
acetic-acid-dimer.gjf 1KB chemical/x-gaussian-input Gaussian input file
acetic-acid-dimer.log 577KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 886KB 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 -457.773537
inchi InChI=1S/2C2H4O2/c2*1-2(3)4/h2*1H3,(H,3,4)
inchi InChI=1S/C4H8O4/c1-3-5-9-7-4(2)8-10-6-3/h1-2H3
inchi InChI=1S/2C2H4O2/c2*1-2(3)4/h2*1H3,(H,3,4)
inchikey MMWDTJMXNLINBC-UHFFFAOYSA-N
inchikey YBCVMFKXIKNREZ-UHFFFAOYSA-N

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