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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-May-2021 | /CO-frequencies frq-Cu(100)-H-hollow-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -324.08529767; eV | ||||
17-May-2021 | /CO-frequencies frq-Cu(100)-H-bridge-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -323.99040092; eV | ||||
17-May-2021 | /CO-frequencies frq-Cu(100)-H-hollow-100ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -21.28625262; eV | ||||
17-May-2021 | /CO-frequencies frq-Cu(100)-H-top-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -323.48615686; eV | ||||
17-May-2021 | /CO-frequencies frq-Cu(100)-H-top-100ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -20.55138762; eV | ||||
17-May-2021 | /CO-frequencies frq-Cu(100)-H2O-hollow-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -334.88635738; eV | ||||
17-May-2021 | /CO-frequencies frq-Cu(100)-H2O-bridge-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -334.78471856; eV | ||||
17-May-2021 | /CO-frequencies frq-Cu(100)-H2O-top-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -335.01023970; eV | ||||
17-May-2021 | /CO-frequencies frq-Cu(100)-OH-top-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -331.55411995; eV | ||||
17-May-2021 | /CO-frequencies frq-Cu(100)-OH-bridge-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -331.39229446; eV |
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- 915 C-C coupling
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- 915 Electrochemical CO₂ reduction
- 915 Raman spectroscopy
- 685 C₂ products
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- 221 Nudged Elastic Band
- 220 Electric field
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- 915 DFT