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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-3ce3-pos_28_33_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.66250088; eV | ||||
| 4-Aug-2022 | /Sampling pris-2O-surfvac-2ce3-pos_32_33-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -844.31436989; eV | ||||
| 3-Mar-2022 | high_index-311b-pt_ads-1x2 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -771.60358872; eV | ||||
| 3-Mar-2022 | np_on_111-np_only-geo_opt | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -721.86353981; eV | ||||
| 3-Mar-2022 | np_on_111-peroxo-111_side | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -4283.56928860; eV | ||||
| 4-Aug-2022 | /Sampling Pt-4O-surfvac-3ce3-pos_29_33_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -850.59808425; eV | ||||
| 4-Aug-2022 | /Sampling Pt-4O-surfvac-3ce3-pos_28_35_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.50341126; eV | ||||
| 4-Aug-2022 | /Sampling Pt-4O-surfvac-3ce3-pos_28_30_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.36190799; eV | ||||
| 4-Aug-2022 | /Sampling Pt-4O-surfvac-3ce3-pos_30_31_33-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -851.08800725; eV | ||||
| 4-Aug-2022 | /Sampling Pt-4O-surfvac-3ce3-pos_29_32_33-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -850.76030335; 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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