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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/Co_sub_positions 3 | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -704.53098778; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/HAP/0001/0H2O clean | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -660.51320735; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/HAP/0001/2H2O CO | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -705.92715772; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/HAP/bulk bulk | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -311.45241643; eV | |||
 | 16-Feb-2023 | /M_S_din6_as_c2_24/Ru_S_din6_as_c2_24 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.84640880; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_24/Ru_S_din6_as_c2_24 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.42857965; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_25/Cu_S_din6_as_c2_25 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -603.41109338; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_24/Zn_S_din6_as_c2_24 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -602.19379864; eV | |||
 | 25-Jun-2024 | /Intermediates/Pd/110 C3H8N2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -430.40687494; eV | |||
 | 25-Jun-2024 | /Intermediates/Cu/110 C4H8 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -317.45688025; 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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