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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 TSa_OS0 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | -882.65025168; eV | ||||
23-Jul-2018 | /Reaction_Paths/CO-oxidation/2O TSa_OS2 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | -881.59875664; 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 | /Reaction_Paths/CO-oxidation/2O TSb | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | -882.01144283; eV |
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