Methanetriol tetramer, TS for water loss via 10-ring, G = -1064.722760 (-1064.731061 lowest 8-ring TS) DDG= +5.3 IRC

DOI: 10.14469/hpc/14266 Metadata

Created: 2024-05-15 07:43

Last modified: 2024-05-15 08:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
methanetriol-tetramer-2-8.gjf 2KB chemical/x-gaussian-input Gaussian input file
methanetriol-tetramer-2-8.log 9MB chemical/x-gaussian-log Gaussian log file
triol-tetramer.fchk 21MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 41MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

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

Subject Keywords

KeywordValue
inchi InChI=1S/3CH4O3.CH2O2.H2O/c3*2-1(3)4;2-1-3;/h3*1-4H;1H,(H,2,3);1H2
inchi InChI=1S/2CH4O3.CH3O3.CH3O2.H2O/c3*2-1(3)4;2-1-3;/h2*1-4H;1-3H;1-3H;1H2
inchi InChI=1S/3CH4O3.CH2O2.H2O/c3*2-1(3)4;2-1-3;/h3*1-4H;1H,(H,2,3);1H2
inchikey NASZFOUPJZSNRG-UHFFFAOYSA-N
inchikey UWLSEDFGNMTOEW-UHFFFAOYSA-N
inchikey NASZFOUPJZSNRG-UHFFFAOYSA-N

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