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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
12-Apr-2017 | H2O_solvated_PBEsol | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | Geometry optimization | - | - | -13.90801607; 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 | lsls_KCoFe(CN)6_HSE03-13 | Hegner, Franziska Simone | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -550.29488143; eV | ||||
12-Apr-2017 | lsls_KCoFe(CN)6_HSE03-25 | Hegner, Franziska Simone | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -616.24580722; eV | ||||
12-Apr-2017 | hsls_KCoFe(CN)6_HSE03-13 | Hegner, Franziska Simone | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -547.22420032; eV | ||||
12-Apr-2017 | hsls_KCoFe(CN)6_HSE03-0 | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 20 2015 09:11:32) gamma-only | Geometry optimization | - | - | -477.03014338; eV | ||||
12-Apr-2017 | hsls_KCoFe(CN)6_HSE03-20 | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 20 2015 09:11:32) gamma-only | Geometry optimization | - | - | -586.63502137; 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 | ||||
12-Apr-2017 | H2O_non-solvated_PBEsol | Hegner, Franziska Simone | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -13.60449144; eV | ||||
12-Apr-2017 | hsls-KCoFe(CN)6_PBEsol | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | - | - | -466.07498155; eV |
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