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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Mar-2021 | /CO-frequencies Cu(100)-8x2-14CO-8T6B-88ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -441.63771690; eV | |||
 | 12-Mar-2021 | /CO-frequencies frq-Cu(100)-6x2-10CO-4T6B-83ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -323.30500528; eV | |||
 | 12-Mar-2021 | /CO-frequencies frq-Cu(100)-6x2-10CO-6T4B-83ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -323.31515306; eV | |||
 | 12-Mar-2021 | /CO-frequencies frq-Cu(100)-8x2-14CO-6T8B-88ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -440.86025585; eV | |||
 | 12-Mar-2021 | /CO-frequencies frq-Cu(100)-8x2-14CO-8T6B-88ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -440.85809034; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-2x2-CO-B-el-0_40 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -71.87708994; eV | |||
 | 12-Mar-2021 | /CO-frequencies frq-Cu(100)-1x1-CO-B-100ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -29.15922032; eV | |||
 | 12-Mar-2021 | /CO-frequencies frq-Cu(100)-1x1-CO-T-100ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -29.13651217; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-2x2-CO-cT-el-0_20 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -87.44775234; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-2x2-CO-cB-el-0_60 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -87.81068656; eV |
Results 62821-62830 of 104471 (Search time: 0.037 seconds).
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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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