3, TPSSh/Def2-TZVPP/SCRF=thf TS, triplet, optimized geometry, free energy -7769.768967, 8.1 kcal/mol lower than singlet TS.

DOI: 10.14469/hpc/3221 Metadata

Created: 2017-11-06 14:30

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 716KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 181MB 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
inchi InChI=1S/C11H20GeN2.12CO.3Fe/c1-7(2)13-9(5)10(6)14(8(3)4)11(13)12;12*1-2;;;/h7-8H,1-6H3;;;;;;;;;;;;;;;
inchi InChI=1S/C11H21GeN2.12CO.3Fe/c1-7(2)13-9(5)10(6)14(8(3)4)11(13)12;12*1-2;;;/h7-8,11H,1-6H3;;;;;;;;;;;;;;;
inchikey MQNTYZHXEQWELS-UHFFFAOYSA-N
inchikey ZASZQIFBLQVDMJ-UHFFFAOYSA-N

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