CLi6 Def2-TZVPPD WFN
DOI: 10.14469/hpc/3356 Metadata
Created: 2017-12-02 06:47
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 | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 92KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 922 | application/xml | Optimised geometry |
| wavefunction.wfn | 52KB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| CLi6.mol | 2KB | chemical/x-mdl-molfile | ELF basins |
| CLi6-ELF.txt | 2KB | text/plain | ELF values, integrations and volumes |
| C Li6-AIM.jpg | 508KB | image/jpeg | QTAIM analysis |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3442 | Observation of hypervalent CLi6. |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/3344 | Talk: Hyper-chemistry: -valency, -bonds, -coordination and -data (FAIR) |
| References | 10.14469/hpc/3357 | Blog: Is CLi6 hypervalent? |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C.6Li |
| inchikey | HRVSNAFKXATTGW-UHFFFAOYSA-N |