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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-C2O4-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -559.60995914; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-2CO-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -369.58391496; eV | |||
 | 15-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-OH-E-n02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -514.94297034; eV | |||
 | 7-Mar-2023 | /100_4o/surf_vac/neighboring/mos3 adsorbates-on_vac-no-o | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -870.11065434; eV | |||
 | 7-Mar-2023 | /100_4o/surf_vac/neighboring/mos3 adsorbates-on_mn-o2 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -866.74931920; eV | |||
 | 7-Mar-2023 | /100_4o/nd/sac_ads/mos3 adsorbates-on_mn-hno-n | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -880.06663465; eV | |||
 | 7-Mar-2023 | /100_4o/nd/sac_ads/mos3 adsorbates-on_mn-no-o | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -875.54723550; eV | |||
 | 7-Mar-2023 | /110/nd/pris/adsorbates initial_mn-adsorbed-via_ase-001 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -580.68367480; eV | |||
 | 7-Mar-2023 | /100_4o/surf_vac/neighboring/mos3 mos3 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -855.32238155; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-2CuCO3-1-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -604.39620511; 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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