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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-May-2024 | /CoWO4/CWO_dft-U_conv DFT_U1 | Benzidi, Hind | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex | N/A | DFT | - | -98.20312878; eV | |||
 | 8-May-2024 | /CoWO4/CWO_dft-U_conv DFT_U2 | Benzidi, Hind | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex | N/A | DFT | - | -98.20312878; eV | |||
 | 6-Sep-2024 | /B3LYP/PMo P01Mo12O40-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /BP86/V V05O16-2H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 18-Jun-2024 | /Transition_states/Co/0001 2314-2201+0111 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | - | |||
 | 6-Sep-2024 | /BP86/V V05O16-1H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/V V05O16-0H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /PBE/V H4O2 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 16-Jan-2026 | /FG_dataset/amidines/pt/111 pt-4aZ4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -374.60772114; eV | |||
 | 26-Aug-2024 | geom162_nox_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -858.5194465; Eh |
Results 72051-72060 of 104408 (Search time: 0.043 seconds).
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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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