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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 pris-2O-surfvac-2ce3-pos_29_33-k3x3 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -844.42541208; eV | |||
 | 4-Aug-2022 | /Sampling pris-2O-surfvac-2ce3-pos_28_35-k3x3 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -844.75449283; eV | |||
 | 4-Aug-2022 | /Sampling Pt-2O-surfvac-4ce3-pos_28_29_30_31-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.75430504; eV | |||
 | 4-Aug-2022 | /Sampling Pt-2O-surfvac-3ce3-pos_30_32_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -850.22574405; eV | |||
 | 4-Aug-2022 | /Sampling Pt-2O-surfvac-3ce3-pos_29_30_34-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -850.66971015; eV | |||
 | 4-Aug-2022 | /Sampling pris-2O-surfvac-2ce3-pos_28_29-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -844.74000314; eV | |||
 | 4-Aug-2022 | /Sampling pris-2O-surfvac-2ce3-pos_28_30-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -844.58968552; eV | |||
 | 4-Aug-2022 | /Sampling pris-2O-bulkvac-2ce3-pos_35_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -843.39660720; eV | |||
 | 4-Aug-2022 | /Sampling pris-2O-bulkvac-2ce3-pos_34_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -843.43155057; eV | |||
 | 4-Aug-2022 | /Sampling pris-2O-surfvac-2ce3-pos_24_28-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -844.77802526; eV |
Results 23021-23030 of 101944 (Search time: 0.014 seconds).
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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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