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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_31-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -844.76189923; eV | |||
 | 4-Aug-2022 | /Sampling pris-2O-surfvac-2ce3-pos_28_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -844.74561738; eV | |||
 | 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_29_34-k3x3 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -844.61991720; eV | |||
 | 4-Aug-2022 | /Sampling pris-2O-surfvac-2ce3-pos_29_36-k3x3 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -844.37187956; 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 pris-2O-surfvac-2ce3-pos_28_31-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -844.75642858; eV | |||
 | 4-Aug-2022 | /Sampling pris-2O-surfvac-2ce3-pos_28_34-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -844.39026573; eV | |||
 | 4-Aug-2022 | /Sampling pris-2O-surfvac-2ce3-pos_28_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -844.59440188; eV | |||
 | 4-Aug-2022 | /Sampling pris-2O-surfvac-2ce3-pos_28_33-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -844.76292414; eV |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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