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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Feb-2024 | /ZnZrOx/Zn₃ZrOx-configurations Zn₃ZrOx-conf4d | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1754.89571232; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₃ZrOx-configurations Zn₃ZrOx-conf2a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1754.36576064; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₃ZrOx-configurations Zn₃ZrOx-conf4e | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1754.95109836; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf9c | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1775.79657811; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S2/Fe_tr_C4S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.09144476; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S2/Pd_tr_C4S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.20146495; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S2/Os_tr_C4S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -629.33350253; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S2/Fe_tr_C4S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.92131550; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S2/Ir_tr_C4S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.76632330; eV | |||
 | 26-Aug-2024 | geom71_nox2_w8_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1258.4587946; 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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