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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Feb-2021 | /CO-frequencies Cu(100)-2x2-CO-T-25ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -71.68511188; eV | |||
 | 3-Feb-2021 | /CO-frequencies Cu(100)-4x2-6CO-4T2B-75ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -205.90444786; 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)-bicarbonate-monodentate-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -354.13247509; eV | |||
 | 17-May-2021 | /CO-frequencies Cu(100)-bicarbonate-bidentate-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -354.89195828; 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 |
Results 31-40 of 231 (Search time: 0.002 seconds).