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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1-Mar-2022 | Ag-2O-1Ce3-32 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -853.91894707; eV | ||||
| 1-Mar-2022 | Ag-2O-0Ce3-00 | Geiger, Julian | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -853.43616817; eV | ||||
| 1-Mar-2022 | Pt-2O-2Ce3-31_32 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -856.73057411; eV | ||||
| 1-Mar-2022 | Pt-2O-2Ce3-35_36 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -857.06614643; eV | ||||
| 1-Mar-2022 | Ag-2O-1Ce3-29 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -853.96220567; eV | ||||
| 1-Mar-2022 | Ag-2O-1Ce3-30 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -853.81896552; eV | ||||
| 1-Mar-2022 | Ag-2O-1Ce3-31 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -853.91899820; eV | ||||
| 25-Jun-2024 | /Intermediates/Pt/100 C4H8_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -343.31177661; eV | ||||
| 1-Mar-2022 | Pt-2O-2Ce3-34_35 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -856.64876533; eV | ||||
![]() | 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface cl-o-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1203.57695852; eV |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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