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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Aug-2022 | /Sampling Pt-4O-surfvac-4ce3-pos_28_31_32_33-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.85900514; eV | |||
 | 4-Aug-2022 | /Sampling Pt-4O-surfvac-4ce3-pos_28_32_34_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.90916430; eV | |||
 | 4-Aug-2022 | /Sampling Pt-4O-surfvac-4ce3-pos_29_30_31_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.53122467; eV | |||
 | 4-Aug-2022 | /Sampling Pt-4O-surfvac-4ce3-pos_28_29_32_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.35821406; eV | |||
 | 4-Aug-2022 | /Sampling Pt-4O-surfvac-3ce3-pos_34_35_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.55230977; eV | |||
 | 4-Aug-2022 | /Sampling Pt-4O-surfvac-4ce3-pos_28_29_33_34-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.33214198; eV | |||
 | 4-Aug-2022 | /Sampling Pt-4O-surfvac-4ce3-pos_28_29_30_33-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.60566913; eV | |||
 | 4-Aug-2022 | /Sampling Pt-4O-surfvac-4ce3-pos_28_29_31_33-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.41144203; eV | |||
 | 4-Aug-2022 | /Sampling Pt-4O-surfvac-4ce3-pos_28_29_30_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.17988910; eV | |||
 | 4-Aug-2022 | /Sampling Pt-4O-surfvac-4ce3-pos_28_29_34_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.10134581; eV |
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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