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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 23-Jan-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-Clean | Dattila, Federico | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -320.44132838; eV | |||
![]() | 17-May-2021 | /CO-frequencies Cu(100)-carbonate-monodentate-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -348.55420568; eV | |||
![]() | 17-May-2021 | /CO-frequencies Cu(100)-carbonate-bidentate-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -350.93523992; eV | |||
![]() | 17-May-2021 | /CO-frequencies Cu(100)-carbonate-bidentate-50ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -98.34936210; eV | |||
![]() | 17-May-2021 | /CO-frequencies Cu(100)-OH-hollow-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -331.55410729; eV | |||
![]() | 17-May-2021 | /CO-frequencies Cu(100)-H2O-hollow-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -334.88633942; eV | |||
![]() | 17-May-2021 | /CO-frequencies Cu(100)-H2O-bridge-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -334.78470623; eV | |||
![]() | 17-May-2021 | /CO-frequencies Cu(100)-H2O-top-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -335.01023699; eV | |||
![]() | 17-May-2021 | /CO-frequencies frq-Cu(100)-carbonate-monodentate-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -348.55413093; eV | |||
![]() | 17-May-2021 | /CO-frequencies Cu(100)-H-hollow-100ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -21.28639069; eV |
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Subject
- 221 C-C coupling
- 221 Copper
- 221 C₂₊ products
- 221 Electrochemical CO₂ reduction
- 221 Raman spectroscopy
- 221 Vibrational spectroscopy
- 220 Electric field
- 220 Hubbard
Method
- 221 DFT