Methanetriol trimer TS for loss of water, G = -798.532223 (-798.570855 DG = 24.2

DOI: 10.14469/hpc/14254 Metadata

Created: 2024-05-08 20:18

Last modified: 2024-05-10 06:50

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
methanetriol-trimer.gjf 1KB chemical/x-gaussian-input Gaussian input file
methanetriol-trimer.log 156KB chemical/x-gaussian-log Gaussian log file
triol-trimer.fchk 12MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/14236 Exploring Methanetriol - "the Formation of an Impossible Molecule"

Subject Keywords

KeywordValue
Gibbs_Energy -798.532223
inchi InChI=1S/CH3O3.2CH3O2.H2O.HO/c2-1(3)4;2*2-1-3;;/h1-3H;2*1-3H;1H2;1H
inchi InChI=1S/CH4O3.CH3O3.CH3O2.H2O/c2*2-1(3)4;2-1-3;/h1-4H;1-3H;1-3H;1H2
inchi InChI=1S/CH3O3.2CH3O2.H2O.HO/c2-1(3)4;2*2-1-3;;/h1-3H;2*1-3H;1H2;1H
inchikey OAIZLIRPDIQLDR-UHFFFAOYSA-N
inchikey DNKQGJNLDXSJSR-UHFFFAOYSA-N

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