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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d2/Pt_sq_C5S2_d2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -637.27824252; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d2/Os_sq_C5S2_d2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -640.01715950; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d2/Ni_sq_C5S2_d2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -636.78061757; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d2/Os_sq_C5S2_d2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -639.23421502; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d2/Fe_sq_C5S2_d2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -638.90716051; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d2/Cu_sq_C5S2_d2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.39834277; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d2/Ir_sq_C5S2_d2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -639.61404015; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d2/Pd_sq_C5S2_d2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -636.55341941; eV | |||
 | 26-Feb-2024 | pcl3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -1722.11460416; Eh | |||
 | 26-Feb-2024 | o2-_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -75.4254514374; 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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