HCo6(CO)15 (1-) NBO Wiberg Def2-TZVPPD, H 0.9878, 21.6 ppm
DOI: 10.14469/hpc/3586 Metadata
Created: 2018-01-29 05:21
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 | 7KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 160MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3587 | Hypervalent helium |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/15CO.6Co.H/c15*1-2;;;;;;; |
| inchikey | XTUQXLDAWZPPHR-UHFFFAOYSA-N |