3, TPSSH/Def2-TZVPP/SCRF=thf, quintet state at singlet state ground state geometry

DOI: 10.14469/hpc/3056 Metadata

Created: 2017-09-12 08:43

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 Calculation

Files

FilenameSizeTypeDescription
input.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 124KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 180MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 7KB application/xml Optimised geometry
wavefunction.wfn 16MB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/3052 Molecular Complexes of Formally Neutral Iron Germanides Motif (Fe3Ge & Fe2Ge): Coordination Chemistry of Mono- and Dicoordinated Germanium(0). Computational data.

Subject Keywords

KeywordValue
inchikey ZASZQIFBLQVDMJ-UHFFFAOYSA-N

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