C4 Td CASSCF(8,9)
DOI: 10.14469/hpc/2227 Metadata
Created: 2017-03-04 07:54
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 363 | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 400KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 770 | chemical/x-cml | 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/C4/c1-2-3(1)4(1)2 |
| inchikey | ZYBLGOBVAZPCLV-UHFFFAOYSA-N |