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
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
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
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
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 |