Browsing by Subject Carbon dioxide
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Aug-2018 | Cu(100)-Clean | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -320.44132838; eV | |||
 | 3-Aug-2018 | Cu(100)-CO | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -336.28856259; eV | |||
 | 3-Aug-2018 | Cu(100)-COOH | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -346.75381336; eV | |||
 | 3-Aug-2018 | Cu(100)-CO₂-η²(C_O) | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -342.33584315; eV | |||
 | 3-Aug-2018 | Cu(100)-CO₂-η¹(C) | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -342.62028539; eV | |||
 | 3-Aug-2018 | Cu(100)-H | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -324.00063742; eV | |||
 | 3-Aug-2018 | Cu(100)-HCOO-bi | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -347.06839149; eV | |||
 | 3-Aug-2018 | Cu(100)-HCOO-mono | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -347.66887935; eV | |||
 | 3-Aug-2018 | Cu(100)-H₂O | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -334.87819892; eV | |||
 | 3-Aug-2018 | Cu(100)-O | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -327.59820221; eV | |||
 | 3-Aug-2018 | Cu(100)-O-Clean | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -327.60063347; eV | |||
 | 3-Aug-2018 | Cu(100)-O-CO | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -343.30581722; eV | |||
 | 3-Aug-2018 | Cu(100)-O-COOH | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -353.81858652; eV | |||
 | 3-Aug-2018 | Cu(100)-O-CO₂-η²(C_O) | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -349.27612562; eV | |||
 | 3-Aug-2018 | Cu(100)-O-CO₂-η¹(C) | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -349.74119196; eV | |||
 | 3-Aug-2018 | Cu(100)-O-H | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -331.16470782; eV | |||
 | 3-Aug-2018 | Cu(100)-O-HCOO-bi | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -353.94174527; eV | |||
 | 3-Aug-2018 | Cu(100)-O-HCOO-mono | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -354.87379587; eV | |||
 | 3-Aug-2018 | Cu(100)-O-H₂O | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -342.20861782; eV | |||
 | 3-Aug-2018 | Cu(100)-O-O | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -334.60080834; eV |