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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-Clean-PBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -393.43626574; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-Clean-BEEF | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -310.21945455; eV | |||
 | 21-Jun-2017 | Ag-2401 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -156.46227397; eV | |||
 | 12-Feb-2019 | sa-PdAu-0111 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -250.05618049; eV | |||
 | 12-Feb-2019 | sa-PdCu-0111 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -250.51238296; eV | |||
 | 12-Feb-2019 | sa-PdCo-0111 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -253.27667116; eV | |||
 | 12-Feb-2019 | sa-PdCd-0111 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -248.64605343; eV | |||
 | 12-Feb-2019 | sa-CuPt-0111 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -184.84444382; eV | |||
 | 28-Aug-2019 | Localised-vacancy-2_001-surface_PBE0-10_pbesol+u-geo_single-poin | Hegner, Franziska Simone | QuantumEspresso; 6.2; 13949:13950 | Single point | PBE0 | NORMCONS | -132098.583221; eV | |||
 | 28-Aug-2019 | Localised-vacancy-3_001-surface_PBE0-10_pbesol+u-geo_single-poin | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBE0 | NORMCONS | -132098.268363; eV |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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