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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 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 TSb | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | -882.01144283; 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-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-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 | |||
 | 1-Mar-2022 | Excited_state | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | -856.57396172; eV | |||
| 1-Mar-2022 | II7_TS_mOS_2 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | -867.06489239; eV | |||
| 1-Mar-2022 | I3_TS_mOS_2 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | -898.24204789; eV |
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