Browsing by Author Daelman, Nathan
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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/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-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/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 | /Single-atom_Pt_CeO2/Pt-2O Pt++2O_(28,29) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -856.94145637; eV | |||
![]() | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-2O Pt++2O_(29,31) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -856.92807448; eV | |||
![]() | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-2O Pt++2O_(31,32) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -856.67949672; eV | |||
![]() | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-2O Pt++2O_(31,35) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -856.84670575; eV | |||
![]() | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-2O Pt++2O_(32,33) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -857.06040163; eV | |||
![]() | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-2O Pt++2O_(34,35) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -856.54063469; eV | |||
![]() | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-2O Pt++2O_(35,36) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -856.54063469; eV | |||
![]() | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-2O Pt+2O_(28) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -857.13089733; eV | |||
![]() | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-2O Pt+2O_(29) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -857.13362929; eV | |||
![]() | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-2O Pt+2O_(31) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -857.05794417; eV | |||
![]() | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-2O Pt+2O_(32) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -857.05643614; eV | |||
![]() | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-2O Pt+2O_(33) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -856.99315560; eV | |||
![]() | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-2O Pt+2O_(34) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -856.99315560; eV | |||
![]() | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-2O Pt+2O_(35) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -856.99315560; eV | |||
![]() | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-2O Pt02O | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -856.91086238; eV | |||
![]() | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-3O Pt++3O_(28,31) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -855.87805172; eV | |||
![]() | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-3O Pt++3O_(28,33) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -856.25761323; eV |