Product, TS214a, b3lyp/6-311++g(d,p) biradical reactant 353 -823.952402.
DOI: 10.14469/hpc/4328 Metadata
Created: 2018-05-31 13:01
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 | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 18MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/4326 | Table 10. Dinitrogen Cycloelimination via Transition State 2 |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C16H15NO2/c1-19-16(18)14-7-9-15(10-8-14)17-12-11-13-5-3-2-4-6-13/h2-11H,12H2,1H3 |
| inchikey | IDGINJJLTYJRRL-UHFFFAOYSA-N |