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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Jul-2018 | /Reaction_Paths/CO-oxidation/2O II_OS2 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -872.76976970; eV | ||||
23-Jul-2018 | /Reaction_Paths/CO-oxidation/2O II_OS0 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -871.98256134; eV | ||||
23-Jul-2018 | /Reaction_Paths/CO-oxidation/2O IIIa_OS2 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -883.00291669; eV | ||||
23-Jul-2018 | /Reaction_Paths/CO-oxidation/2O IIIa_OS0 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -883.03085169; eV | ||||
23-Jul-2018 | /Reaction_Paths/CO-oxidation/4O Pt-CO | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -872.18538953; eV | ||||
23-Jul-2018 | /Reaction_Paths/CO-oxidation/2O IV | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -862.52821854; eV | ||||
23-Jul-2018 | /Reaction_Paths/CO-oxidation/2O IIIb | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -883.61411905; eV | ||||
23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-3O Pt++3O_(32,34) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -856.15884006; eV | ||||
23-Jul-2018 | /Reaction_Paths/CO-oxidation/4O Pt-CO2-vac | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -873.50646831; eV | ||||
23-Jul-2018 | /Reaction_Paths/H2-conversion (Pt-H)4O-H | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -864.95081422; eV |
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