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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-oxygen-2ce3-pos_29_32-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -864.15396257; eV | |||
 | 4-Aug-2022 | /Sampling Pt-4O-oxygen-2ce3-pos_28_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -864.15787626; eV | |||
 | 4-Aug-2022 | /Sampling Pt-4O-oxygen-1ce3-pos_33-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -864.15790485; eV | |||
 | 29-Jul-2021 | i241103+i111102-i35220a+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -182.30997862; eV | |||
 | 4-Aug-2022 | /Sampling Pt-4O-nondefect-2ce3-pos_33_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -857.28945004; eV | |||
 | 4-Aug-2022 | /Sampling Pt-4O-nondefect-2ce3-pos_31_33-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -857.54718039; eV | |||
 | 4-Aug-2022 | /Sampling Pt-4O-oxygen-2ce3-pos_28_32-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -864.15385079; eV | |||
 | 4-Aug-2022 | /Sampling Pt-4O-oxygen-1ce3-pos_32-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -864.15710638; eV | |||
 | 4-Aug-2022 | /Sampling Pt-4O-M_in_surfvac | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -848.67402888; eV | |||
 | 4-Aug-2022 | /Sampling Pt-4O-nondefect-2ce3-pos_31_34-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -857.10401109; eV |
Results 23381-23390 of 101944 (Search time: 0.013 seconds).
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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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