Browsing by Subject Hybrid functionals, Prussian blue, Magnetic structures, Metal cyanides
Showing results 21 to 27 of 27
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Apr-2017 | lsls_KCoFe(CN)6_HSE03-10 | Hegner, Franziska Simone | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -534.04222702; 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_HSE03-13_dense-Kpoint-mesh | Hegner, Franziska Simone | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Single point | - | - | -551.55810479; eV | |||
 | 12-Apr-2017 | lsls_KCoFe(CN)6_HSE03-15 | Hegner, Franziska Simone | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -561.18223347; eV | |||
 | 12-Apr-2017 | lsls_KCoFe(CN)6_HSE03-20 | Hegner, Franziska Simone | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -588.59098403; 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 | lsls_KCoFe(CN)6_PBEsol+U | Hegner, Franziska Simone | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -442.87537373; eV |