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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)-6x2-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -167.89600270; eV | ||||
12-Mar-2021 | /CO-frequencies Cu(100)-8x2-14CO-6T8B-88ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -441.64106464; eV | ||||
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 Cu(100)-8x2-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -223.74463276; 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)-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 | ||||
3-Feb-2021 | /CO-frequencies Cu(100)-c5sqrt2xsqrt2-6CO-2T4B-60ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -234.34197060; eV | ||||
3-Feb-2021 | /CO-frequencies Cu(100)-c5sqrt2xsqrt2-6CO-T-60ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -234.15943436; eV | ||||
3-Feb-2021 | /CO-frequencies Cu(100)-c5sqrt2xsqrt2-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -139.92965526; 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)-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)-H-bridge-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -323.99047767; eV | ||||
17-May-2021 | /CO-frequencies Cu(100)-H-hollow-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -324.08541373; 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 | ||||
17-May-2021 | /CO-frequencies Cu(100)-H-top-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -323.48616674; eV | ||||
17-May-2021 | /CO-frequencies Cu(100)-H-top-100ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -20.55140143; 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-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-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 |