Methanol trimer, G = -346.788264 = -115.596088 per methanol

DOI: 10.14469/hpc/11897 Metadata

Created: 2022-11-20 17:24

Last modified: 2022-11-23 07:34

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
TS5 4-4-10-4-7-6.gjf 1KB chemical/x-gaussian-input Gaussian input file
TS5 4-4-10-4-7-6.log 532KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 744KB 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 -346.788264
inchi InChI=1S/3CH4O/c3*1-2/h3*2H,1H3
inchi InChI=1S/C3H12O3/c1-4-7-5(2)9(7)6(3)8(4,7)9/h1-3H3
inchi InChI=1S/3CH4O/c3*1-2/h3*2H,1H3
inchikey BWOQEENLVLRUIX-UHFFFAOYSA-N
inchikey OOFZXICLQFOHEN-UHFFFAOYSA-N

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