Browsing by Author Hegner, Franziska Simone
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 12-Apr-2017 | BG_HSE03_dos | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Single point | - | - | -605.91411958; eV | |||
![]() | 12-Apr-2017 | BG_HSE03_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -605.85463979; eV | |||
![]() | 12-Apr-2017 | BG_PBEsol+U_dos | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -421.29167683; eV | |||
![]() | 12-Apr-2017 | BG_PBEsol+U_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -421.43066589; eV | |||
![]() | 12-Apr-2017 | BiVO4_HSE03-13_dense-Kpoint-mesh | Hegner, Franziska Simone | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Single point | - | - | -212.39589586; eV | |||
![]() | 12-Apr-2017 | BiVO4_HSE03-13_gamma-point | Hegner, Franziska Simone | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Single point | - | - | -212.39589586; eV | |||
![]() | 12-Apr-2017 | BiVO4_PBEsol_optimisation | Hegner, Franziska Simone | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -176.54874374; eV | |||
![]() | 12-Apr-2017 | BiVO4_PBEsol_static | Hegner, Franziska Simone | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Single point | - | - | -176.51532195; eV | |||
![]() | 28-Aug-2019 | Bulk_BiVO4_2x2x2_supercell_PBE0-10_pbesol+u-geo_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2; 13949:13950 | Single point | PBE0 | NORMCONS | -176720.545692; eV | |||
![]() | 28-Aug-2019 | Bulk_BiVO4_2x2x2_supercell_PBE0-10_pbesol-geo_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2; 13949:13950 | Single point | PBE0 | NORMCONS | -176720.583867; eV | |||
![]() | 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 | |||
![]() | 28-Nov-2020 | /Complex_(O) Co-Cl_Complex_(O)_ | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -4036.82574094; Eh | |||
![]() | 28-Nov-2020 | /Complex_(O) Co-O_Complex_(O)_ | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3651.82179956; Eh | |||
![]() | 28-Nov-2020 | /Complex_(O) Co-OH_Complex_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.49479251; 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 | |||
![]() | 28-Nov-2020 | /Complex_(O) Co-vac_Complex_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3576.76254615; Eh | |||
![]() | 28-Nov-2020 | /Complex_(R) Co-Cl_Complex_(R)_ | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -4037.03517447; Eh | |||
![]() | 28-Nov-2020 | /Complex_(R) Co-O_Complex_(R)_ | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.03177356; Eh |