Se(Se)4 Wiberg D2h chloroform, Def2-TZVPPD
DOI: 10.14469/hpc/3722 Metadata
Created: 2018-02-24 14:13
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 | 6KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 16MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 1KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3724 | Hypervalent or not? A fluxional triselenide. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/CH2NSe3.CH2NSe2/c2-1-3-5-4-1;2-1(3)4/h2H2;(H2,2,3) |
| inchi | InChI=1S/C2H4N2Se5/c3-1-5-9(6-1)7-2(4)8-9/h3-4H2 |
| inchi | InChI=1S/CH2NSe3.CH2NSe2/c2-1-3-5-4-1;2-1(3)4/h2H2;(H2,2,3) |
| inchikey | XJIFVKKWTCDFCN-UHFFFAOYSA-N |
| inchikey | OVJUWQKPLUHFTL-UHFFFAOYSA-N |
| inchikey | XJIFVKKWTCDFCN-UHFFFAOYSA-N |