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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
12-Apr-2017 | Fr-PB_PBEsol+U_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -441.83831482; eV | ||||
12-Apr-2017 | Li-PB_HSE03_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -621.52867324; eV | ||||
12-Apr-2017 | f-Li-PB_HSE03_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -625.65091212; eV | ||||
12-Apr-2017 | Na2-PW_PBEsol+U_dos | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -443.49816954; eV | ||||
12-Apr-2017 | Rb2-PW_PBEsol+U_dos | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -450.85563073; eV | ||||
12-Apr-2017 | Fr-PB_PBEsol+U_dos | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -441.69169937; eV | ||||
12-Apr-2017 | f-Li-PB_HSE03_dos | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -625.60976555; eV | ||||
12-Apr-2017 | f-Li2-PW_PBEsol+U_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -457.24315097; eV | ||||
12-Apr-2017 | K-PB_HSE03_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -627.46121397; eV | ||||
12-Apr-2017 | Na-PB_HSE03_optimisation | Hegner, Franziska Simone | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -626.50149758; eV |
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