VI'ax-TS : L-LA on top, flat face
DOI: 10.14469/hpc/4994 Metadata
Created: 2019-02-05 17:29
Last modified: 2019-02-05 18:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 7KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 28MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 14KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/4989 | DFT Data as per Figure S32 showing different approach of the monomer |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2439.534858 |