NH4 radical, Wiberg bond index on N 2.8198, on H 0.8365. Rydberg population 0.36421.
DOI: 10.14469/hpc/3261 Metadata
Created: 2017-11-13 14:39
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 | 493 | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 488KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 756 | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3372 | Expanded Rydberg-shell Hypervalency |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/H4N/h1H4 |
| inchikey | MLIDFQCSELDMJX-UHFFFAOYSA-N |