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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Nov-2021 | /Lattice-incorporations/Subsurface Co-6 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1096.49534757; eV | |||
 | 31-Jan-2020 | FeFeCu-siu | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1917.05650087; eV | |||
 | 31-Jan-2020 | FeFe-si | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1914.57461335; eV | |||
 | 31-Jan-2020 | Cu-t | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1900.36416385; eV | |||
 | 19-Jan-2022 | /benchmark-CO-adsorption Ni(100)-3x3-revPBE-CO-bridge | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -358.08988573; eV | |||
 | 19-Jan-2022 | /benchmark-CO-adsorption Ni(100)-3x3-revPBE-CO-fcc | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -358.13112765; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Subsurface Ru-6 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1098.48452992; eV | |||
 | 5-May-2020 | 4R-ox-final | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1916.49314594; eV | |||
 | 26-Jun-2020 | c00001 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129138.535118; eV | |||
 | 31-Jan-2020 | Fe-i-IFe-s | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1914.27864120; eV |
Results 5881-5890 of 35375 (Search time: 0.01 seconds).