Me2O-CC 1,2-dimerisation, G = -461.924414, 24.6

DOI: 10.14469/hpc/8272 Metadata

Created: 2021-05-26 15:24

Last modified: 2021-05-26 16:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 4KB chemical/x-gaussian-input Gaussian input file
gaussian.log 309KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 13MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 2KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
Gibbs_Energy -461.924414
inchi InChI=1S/2C3H3O.2CH3/c2*1-3-4-2;;/h2*2H3;2*1H3
inchi InChI=1S/2C4H6O/c2*1-4-5(2)3/h2*2-3H3
inchi InChI=1S/2C3H3O.2CH3/c2*1-3-4-2;;/h2*2H3;2*1H3
inchikey IHVFESKBTHTTID-UHFFFAOYSA-N
inchikey ONQMIRXAOOEIKI-UHFFFAOYSA-N

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