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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Apr-2023 | /CoFeIII HS_Co(II)-vac | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3576.96258555; Eh | |||
 | 4-Apr-2023 | /CoFeIII LS_Co(III)-OH | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.70352644; Eh | |||
 | 4-Apr-2023 | /CoFeIII LS_Co(II)-OOH_doublet | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3727.77744927; Eh | |||
 | 4-Apr-2023 | /CoFeIII HS_Co(II)-OOH_doublet | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3727.77169252; Eh | |||
 | 28-Nov-2020 | /Complex_(R) Co-OH_Complex_(R) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.70352644; Eh | |||
 | 28-Nov-2020 | /Complex_(O) Co-OOH_Complex_(O)_ | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3727.58031727; Eh | |||
 | 31-Jan-2022 | /MECP_Cluster_(O)/MECP_Co-O IS_Co-O_MECP_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3651.81737562; Eh | |||
 | 31-Jan-2022 | /MECP_Cluster_(O)/MECP_Co-OOH LS_Co-OOH_MECP_Cluster_(O)_ | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3727.56568917; Eh | |||
 | 31-Jan-2022 | /MECP_Cluster_(O)/MECP_Co-OOH IS_Co-OOH_MECP_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3727.56573622; Eh | |||
 | 31-Jan-2022 | /Cluster_(O) LS_Co-H2O_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3653.14586883; Eh |
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