Molecular Complexes of Formally Neutral Iron Germanides Motif (Fe3Ge & Fe2Ge): Coordination Chemistry of Mono- and Dicoordinated Germanium(0). Computational data.
DOI: 10.14469/hpc/3052 Metadata
Created: 2017-09-10 14:08
Last modified: 2017-12-19 07:43
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculation datasets.
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3051 | Molecular Complexes of Formally Neutral Iron Germanides Motif (Fe3Ge & Fe2Ge): Coordination Chemistry of Mono- and Dicoordinated Germanium(0) |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/3057 | 3, TPSSh/Def2-SVPP/SCRF=thf. Singlet, TS for Fe-Fe bond shift. |
| 10.14469/hpc/3058 | 3, TPSSh/3-21G*/SCRF=chloroform, IRC for Fe-Fe bond shift |
| 10.14469/hpc/3133 | 3, TPSSh/Def2-SVPP/SCRF=thf, singlet, NBO |
| 10.14469/hpc/3090 | 3, TPSSH/Def2-TZVPP/SCRF=thf, triplet state at singlet ground state geometry |
| 10.14469/hpc/3056 | 3, TPSSH/Def2-TZVPP/SCRF=thf, quintet state at singlet state ground state geometry |
| 10.14469/hpc/3054 | 3, TPSSH/Def2-TZVPP/SCRF=thf, singlet state at optimized geometry |
| 10.14469/hpc/3059 | 3, TPSSh/Def2-TZVPP/SCRF=thf, singlet at singlet ground state geometry |
| 10.14469/hpc/3104 | 3, TPSSh/Def2-TZVPP/SCRF=thf, TS for Fe-Fe bond shift, singlet state, free energy = -7769.756132 |
| 10.14469/hpc/3221 | 3, TPSSh/Def2-TZVPP/SCRF=thf TS, triplet, optimized geometry, free energy -7769.768967, 8.1 kcal/mol lower than singlet TS. |
| 10.14469/hpc/3467 | 3, TPSSh/Def2-SVPP/SCRF=thf, singlet, NBO + Wiberg bond orders |
| 10.14469/hpc/3050 | 3, TPSSH/Def2-SVPP/SCRF=thf. singlet state. |