CC-IPh + MeO* IRC
DOI: 10.14469/hpc/7583 Metadata
Created: 2020-11-28 07:08
Last modified: 2020-11-28 08:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 991 | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 7MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 1KB | 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 |
---|---|
inchi | InChI=1S/C3H3O.CH3I/c1-3-4-2;1-2/h2H3;1H3 |
inchi | InChI=1S/C3H4I.CH3O/c1-3-4-2;1-2/h4H,2H3;1H3 |
inchi | InChI=1S/C3H3O.CH3I/c1-3-4-2;1-2/h2H3;1H3 |
inchikey | SOXULYQCYCOZAT-UHFFFAOYSA-N |
inchikey | OXTNFNSFXXTMNO-UHFFFAOYSA-N |
inchikey | SOXULYQCYCOZAT-UHFFFAOYSA-N |