Nitroxide radical anion with HOMO/SUMO are switched! gas phase, Cs, UMO62X, CO2(-) group rotated
DOI: 10.14469/hpc/6934 Metadata
Created: 2020-03-09 07:10
Last modified: 2020-03-17 07:41
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 | 736KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 8MB | 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/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -671.270541 |
| inchi | InChI=1S/C10H18NO3/c1-9(2)5-7(8(12)13)6-10(3,4)11(9)14/h7,11H,5-6H2,1-4H3 |
| inchi | InChI=1S/C10H17NO3/c1-9(2)5-7(8(12)13)6-10(3,4)11(9)14/h7H,5-6H2,1-4H3 |
| inchikey | UKAMHXCLOJDGNU-UHFFFAOYSA-N |
| inchikey | QXLSKPGDSFWTHA-UHFFFAOYSA-N |
| inchikey | UKAMHXCLOJDGNU-UHFFFAOYSA-N |