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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-2ce3-pos_29_32-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -850.88174567; eV | |||
 | 30-Jun-2020 | i451108 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -186.78176276; eV | |||
 | 30-Jun-2020 | i451113 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -186.32005655; eV | |||
 | 4-Aug-2022 | /Sampling Pt-4O-surfvac-1ce3-pos_28-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.78427683; eV | |||
 | 4-Aug-2022 | /Sampling Pt-4O-surfvac-1ce3-pos_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -851.08615212; eV | |||
 | 4-Aug-2022 | /Sampling Pt-4O-surfvac-1ce3-pos_30-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -851.16390572; eV | |||
 | 4-Aug-2022 | /Sampling Pt-4O-oxygen-2ce3-pos_32_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -864.15803255; eV | |||
 | 4-Aug-2022 | /Sampling Pt-4O-oxygen-2ce3-pos_32_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -864.15734150; eV | |||
 | 4-Aug-2022 | /Sampling Pt-4O-oxygen-2ce3-pos_33_34-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -864.15765054; eV | |||
 | 4-Aug-2022 | /Sampling Pt-4O-oxygen-2ce3-pos_33_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -864.15790446; eV |
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- 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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