Browsing by Author Hegner, Franziska Simone
Showing results 21 to 40 of 252
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Jan-2022 | /Cluster_(O) LS_Co-OH_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.49479251; Eh | ||||
31-Jan-2022 | /Cluster_(O) LS_Co-OOH_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3727.58031727; Eh | ||||
31-Jan-2022 | /Cluster_(O) LS_Co-vac_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3576.76254615; Eh | ||||
31-Jan-2022 | /Cluster_(R) HS_Co-H2O_Cluster_(R) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3653.34593130; Eh | ||||
31-Jan-2022 | /Cluster_(R) HS_Co-OOH_Cluster_(R) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3727.77169252; Eh | ||||
31-Jan-2022 | /Cluster_(R) HS_Co-vac_Cluster_(R) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3576.96258555; Eh | ||||
31-Jan-2022 | /Cluster_(R) IS_Co-O_Cluster_(R) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.02683697; Eh | ||||
31-Jan-2022 | /Cluster_(R) IS_Co-OH_Cluster_(R) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.68179809; Eh | ||||
31-Jan-2022 | /Cluster_(R) IS_Co-OOH_Cluster_(R) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3727.77744927; Eh | ||||
31-Jan-2022 | /Cluster_(R) LS_Co-H2O_Cluster_(R) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3653.35163987; Eh | ||||
31-Jan-2022 | /Cluster_(R) LS_Co-O_Cluster_(R) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.03177356; Eh | ||||
31-Jan-2022 | /Cluster_(R) LS_Co-OH_Cluster_(R) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.70352644; Eh | ||||
31-Jan-2022 | /Cluster_(R) LS_Co-OOH_Cluster_(R) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3727.78889657; Eh | ||||
31-Jan-2022 | /Cluster_(R) LS_Co-vac_Cluster_(R) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3576.96975056; Eh | ||||
12-Apr-2017 | CoFe-PB+H2O_HSE03-13 | Hegner, Franziska Simone | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Single point | - | - | -566.49771681; eV | ||||
12-Apr-2017 | CoFe-PB+H2O_PBEsol_optimisation | Hegner, Franziska Simone | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -486.76517749; eV | ||||
12-Apr-2017 | CoFe-PB+H2O_PBEsol_static | Hegner, Franziska Simone | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Single point | - | - | -486.60201398; eV | ||||
4-Apr-2023 | /CoFeII HS_Co(I)-vac | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3577.11436472; Eh | ||||
4-Apr-2023 | /CoFeII HS_Co(II)-O | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.23019522; Eh | ||||
4-Apr-2023 | /CoFeII HS_Co(II)-OH | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.87492826; Eh |