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 | |||
 | 31-Jan-2022 | /Cluster_(O) HS_Co-H2O_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3653.14077198; Eh | |||
 | 31-Jan-2022 | /Cluster_(O) HS_Co-O_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3651.78633160; Eh | |||
 | 31-Jan-2022 | /Cluster_(O) HS_Co-OH_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.46227097; Eh | |||
 | 31-Jan-2022 | /Cluster_(O) HS_Co-OOH_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3727.56492682; Eh | |||
 | 31-Jan-2022 | /Cluster_(O) HS_Co-vac_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3576.75552129; Eh | |||
 | 31-Jan-2022 | /Cluster_(O) IS_Co-O_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3651.81877800; Eh | |||
 | 31-Jan-2022 | /Cluster_(O) IS_Co-OH_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.47443796; Eh | |||
 | 31-Jan-2022 | /Cluster_(O) IS_Co-OOH_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3727.57156119; 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 | |||
 | 31-Jan-2022 | /Cluster_(O) LS_Co-O_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3651.82179956; Eh |