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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(211)-S-Clean | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -145.34444161; eV | |||
 | 3-Aug-2018 | Cu(211)-S-CO | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -161.04842432; eV | |||
 | 3-Aug-2018 | Cu(211)-S-COOH | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -171.81020796; eV | |||
 | 3-Aug-2018 | Cu(211)-S-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 | - | -167.12687425; eV | |||
 | 3-Aug-2018 | Cu(211)-S-CO₂-η¹(C) | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -167.16708969; eV | |||
 | 3-Aug-2018 | Cu(211)-S-H | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -148.81006185; eV | |||
 | 3-Aug-2018 | Cu(211)-S-HCOO-bi | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -171.80640061; eV | |||
 | 3-Aug-2018 | Cu(211)-S-HCOO-mono | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -172.22121405; eV | |||
 | 3-Aug-2018 | Cu(211)-S-H₂O | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -159.72782794; eV | |||
 | 3-Aug-2018 | Cu(211)-S-O | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -151.86405014; eV | |||
 | 3-Aug-2018 | Cu(211)-S-OH | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -155.96947320; eV | |||
 | 3-Aug-2018 | Cu(211)-S-SH | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -148.11362377; eV | |||
 | 3-Aug-2018 | Cu(211)-S-XCOOH | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -170.91796059; eV | |||
 | 3-Aug-2018 | Cu(211)-S-XCO₂ | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -166.43144290; eV | |||
 | 3-Aug-2018 | Cu(211)-Se-Clean | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.83876327; eV | |||
 | 3-Aug-2018 | Cu(211)-Se-CO | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -160.63969494; eV | |||
 | 3-Aug-2018 | Cu(211)-Se-COOH | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -171.26223258; eV | |||
 | 3-Aug-2018 | Cu(211)-Se-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 | - | -166.63270010; eV | |||
 | 3-Aug-2018 | Cu(211)-Se-CO₂-η¹(C) | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -166.67274058; eV | |||
 | 3-Aug-2018 | Cu(211)-Se-H | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -148.42008456; eV |