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

DOI: 10.14469/hpc/8273 Metadata

Created: 2021-05-26 15:24

Last modified: 2022-03-08 12:44

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/10193 Computational data for "A combined DFT-predictive and experimental exploration of the sensitivity towards nucleofuge variation in zwitterionic intermediates relating to mechanistic models for unimolecular chemical generation and trapping of free C2 and alternative bimolecular pathways involving no free C2".

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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