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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Jun-2024 | /Intermediates/Ag/110 O_4 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 18-Oct-2020 | Cu(111)-E-015 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -47.81448205; eV | |||
 | 6-Feb-2025 | /RbSnCl3_Pm3m HSE06 | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Single point | DFT | - | -21.60378279; eV | |||
| 27-Jul-2021 | V10O28_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -12.24868049; Eh | |||
| 27-Jul-2021 | V03O09_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -3.99664239; Eh | |||
 | 7-Jun-2024 | /Reactivity sphere75-1-OCHCH2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 18-Oct-2020 | Cu(100)-E-000 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -47.55872213; eV | |||
| 27-Jul-2021 | Ta9O27_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -12.85272739; Eh | |||
| 27-Jul-2021 | Ta6O19_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -9.06970353; Eh | |||
| 27-Jul-2021 | Ta6O19_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -9.01670878; Eh |
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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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