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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c5_a/Pt_Fe_N_din4_x2_c5_a sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -635.44289351; eV | |||
 | 6-Sep-2024 | /BP86/PMo P01Mo03O13-3H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Mo Mo07O24-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Nb Nb01O05-5H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/W W06O22-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/W W06O20-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Ta Ta01O4-3H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Ta Ta01O3-3H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 19-Mar-2026 | /AsMoW As01Mo08W04O40-2H-iso-10978848 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.28823676; Eh | |||
| 19-Mar-2026 | /AsMoW As01Mo06W06O40-1H-iso-1612833 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.48738294; 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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