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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-4O-bulkvac-2ce3-pos_30_34-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -842.24568756; eV | |||
 | 4-Aug-2022 | /Sampling pris-4O-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 | - | -842.08860430; eV | |||
 | 4-Aug-2022 | /Sampling pris-4O-surfvac-2ce3-pos_31_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -843.85113872; eV | |||
 | 4-Aug-2022 | /Sampling pris-4O-surfvac-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 | - | -843.44001852; eV | |||
 | 4-Aug-2022 | /Sampling pris-2O-surfvac-2ce3_subspol-pos_23_27-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -844.19252185; eV | |||
 | 4-Aug-2022 | /Sampling pris-4O-surfvac-2ce3-pos_31_33-k3x3 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -844.02229450; eV | |||
 | 4-Aug-2022 | /Sampling pris-4O-surfvac-2ce3-pos_30_34-k3x3 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -843.68410038; eV | |||
 | 4-Aug-2022 | /Sampling pris-4O-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 | - | -843.43631966; eV | |||
 | 4-Aug-2022 | /Sampling pris-4O-surfvac-2ce3-pos_30_36-k3x3 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -843.52543476; eV | |||
 | 4-Aug-2022 | /Sampling pris-4O-surfvac-2ce3-pos_32_34-k3x3 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -843.61505340; eV |
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- 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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