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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2026 | /BM_dataset/biomass/ni mol2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -698.48954354; eV | |||
 | 19-Mar-2026 | /VMo V00Mo03O09-2H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -3.42095384; Eh | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P2/Ni_sq_C4P1_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.56252479; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P2/Ir_sq_C4P1_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.49195230; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P2/Fe_sq_C4P1_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.16675635; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P2/Co_sq_C4P1_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.26212986; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P2/Cu_sq_C4P1_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.49353731; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P2/Fe_sq_C4P1_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.58840708; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P2/Co_sq_C4P1_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.78020218; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P2/Ni_sq_C4P1_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.25277972; eV |
Results 51081-51090 of 104124 (Search time: 0.033 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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