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
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
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
DOI | Description |
---|---|
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
Keyword | Value |
---|---|
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 |