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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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/H2-conversion (Pt-H2)4O | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | -862.93621394; eV | |||
 | 23-Jul-2018 | /Reaction_Paths/CO-oxidation/4O Pt-CO2+vac | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | -871.04801897; 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/CO-oxidation/4O Pt-OC-O_surf | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | -871.89213274; 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 | |||
 | 23-Jul-2018 | /Reaction_Paths/H2-conversion (Pt-H2O)-3O | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Single point | DFT | - | -864.19075698; eV | |||
 | 23-Jul-2018 | /Reaction_Paths (Pt-vac)3O | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -850.71918109; eV | |||
 | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-3O Pt++3O_(33,34) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -856.40827385; eV | |||
 | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-3O Pt++3O_(32,36) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -856.04260219; eV |
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