Nitroxide radical anion with HOMO/SUMO switched? + water solvation, Cs symmetry ROHF

DOI: 10.14469/hpc/6929 Metadata

Created: 2020-03-08 18:57

Last modified: 2020-03-17 07:41

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 306KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 6MB 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

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
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 QXLSKPGDSFWTHA-UHFFFAOYSA-N
inchikey UKAMHXCLOJDGNU-UHFFFAOYSA-N

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