nitroxide radical anion with HOMO/SUMO switched + toluene solvation, Cs symmetry UMO62X CO2(-) group rotated
DOI: 10.14469/hpc/6940 Metadata
Created: 2020-03-09 16:24
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 | 751KB | 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 | -671.321740 |
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 |