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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Oct-2017 | hsls-KCoFe(CN)6_HSE03-13 | Hegner, Franziska Simone | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Single point | - | - | -545.96969508; eV | |||
 | 16-Oct-2017 | lsls-KCoFe(CN)6+H2O_HSE03-13 | Hegner, Franziska Simone | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Single point | - | - | -567.81949966; eV | |||
 | 16-Oct-2017 | lsls-KCoFe(CN)6_HSE03-13 | Hegner, Franziska Simone | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Single point | - | - | -551.38768993; eV | |||
 | 16-Oct-2017 | H2O-solv_HSE03-13 | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | Geometry optimization | - | - | -16.68922401; eV | |||
 | 16-Oct-2017 | Fe2O3_HSE03-13 | Hegner, Franziska Simone | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Single point | - | - | -283.55862390; eV | |||
 | 12-Apr-2017 | Cs2-PW_PBEsol+U_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -450.64561981; eV | |||
 | 12-Apr-2017 | f-Na2-PW_PBEsol+U_dos | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -450.97441691; eV | |||
 | 12-Apr-2017 | Li-PB_PBEsol+U_dos | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -437.80291658; eV | |||
 | 12-Apr-2017 | Fr2-PW_HSE03_dos | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Single point | - | - | -640.55111733; eV | |||
 | 12-Apr-2017 | f-Na-PB_PBEsol+U_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -439.09224884; eV |
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