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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2020 | 4R-red-COOH-site-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1868.71220260; eV | |||
 | 5-May-2020 | 4R-red-CO₂-site-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1864.36623044; eV | |||
 | 5-May-2020 | 4R-red-CO₂-site-3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1863.80458446; eV | |||
 | 19-Jun-2023 | /HCOO-stabilization PdMLPt(111)-(3x3)-Clean-HCOO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -287.65763138; eV | |||
 | 19-Jun-2023 | /HCOO-stabilization PdMLPt(111)-(3x3)-near-K-5H2O-H-CO2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -359.74535521; eV | |||
 | 28-May-2022 | /Ea-CO-CO-coupling-K+-cation Cu(100)-6x6-CO-CO-K+ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -720.12018145; eV | |||
 | 28-May-2022 | /Ea-CO-CO-coupling-K+-cation Cu(100)-5x5-CO-CO-K+ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -524.19583908; eV | |||
 | 28-May-2022 | /Ea-CO-CO-coupling-K+-cation Cu(100)-4x4-CO-CO-K+ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -363.26740292; eV | |||
 | 28-May-2022 | /Ea-CO-CO-coupling-K+-cation Cu(100)-3x3-CO-CO-K+ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -238.81249522; eV | |||
 | 28-May-2022 | /Ea-CO-CO-coupling-multivalent-cation Cu(100)-p(3x3)-CO-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -352.01555108; eV |
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