Lukas mechanism, neutral system IRC
DOI: 10.14469/hpc/6732 Metadata
Created: 2020-01-23 21:14
Last modified: 2020-02-27 20:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 5MB | 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/C3H7N.CH2O2/c1-3(2)4;2-1-3/h4H,1-2H3;1H,(H,2,3) |
inchi | InChI=1S/C3H8N.CHO2/c1-3(2)4;2-1-3/h4H2,1-2H3;1H |
inchi | InChI=1S/C3H7N.CH2O2/c1-3(2)4;2-1-3/h4H,1-2H3;1H,(H,2,3) |
inchikey | QFSMTSFFLAUOBU-UHFFFAOYSA-N |
inchikey | SIVFZDZBPYYJPR-UHFFFAOYSA-N |
inchikey | QFSMTSFFLAUOBU-UHFFFAOYSA-N |