L-LA M06-2X
DOI: 10.14469/hpc/4990 Metadata
Created: 2019-02-05 17:28
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 | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 212KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 944KB | 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/4989 | DFT Data as per Figure S32 showing different approach of the monomer |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -534.056924 |