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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Nov-2020 | /Solid_Surface Co-O_Surface_ISLS | Hegner, Franziska Simone | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -698.38925767; eV | ||||
28-Nov-2020 | /Solid_Surface Co-O_Surface_LSLS | Hegner, Franziska Simone | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -697.87704860; eV | ||||
28-Nov-2020 | /Solid_Surface Co-vac_Surface | Hegner, Franziska Simone | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -694.60050226; eV | ||||
28-Nov-2020 | /Solid_Surface Co-OH_Surface | Hegner, Franziska Simone | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -703.84845128; eV | ||||
28-Nov-2020 | /Solid_Surface Co-OOH_Surface | Hegner, Franziska Simone | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -708.03724249; eV | ||||
28-Nov-2020 | /Solid_Surface Co-Cl_Surface | Hegner, Franziska Simone | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -696.18387592; eV | ||||
31-Jan-2022 | /Periodic_Surface LS_Co-O_Surface | Hegner, Franziska Simone | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -697.87704860; eV | ||||
31-Jan-2022 | /Periodic_Surface LS_Co-vac_Surface | Hegner, Franziska Simone | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -694.60050226; eV | ||||
31-Jan-2022 | /Periodic_Surface IS_Co-OH_Surface | Hegner, Franziska Simone | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -703.65175929; eV | ||||
31-Jan-2022 | /Periodic_Surface LS_Co-OH_Surface | Hegner, Franziska Simone | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -703.84845128; eV |
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