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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-May-2023 | /References HMMF | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -96.34923992; eV | |||
 | 1-May-2023 | /References DMF | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -90.10858291; eV | |||
 | 2-May-2023 | /Adsorptions/InPd₂/H₂-InPd₂-configurations H₂-InPd₂-conf15 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -448.72373042; eV | |||
 | 2-May-2023 | /Adsorptions/InPd₂/H₂-InPd₂-configurations H₂-InPd₂-conf14 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -448.61621156; eV | |||
 | 2-May-2023 | /Adsorptions/InPd₂/H₂-InPd₂-configurations H₂-InPd₂-conf16 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -449.52439771; eV | |||
 | 2-May-2023 | /Adsorptions/InPd₂/H₂-InPd₂-configurations H₂-InPd₂-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -448.64318889; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₆ZrOx-configurations Zn₆ZrOx-conf2a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1693.46162749; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S1/Ni_tr_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -650.24979307; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S1/Pd_tr_C5S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -649.07078697; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S1/Os_tr_C5S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -654.65137032; eV |
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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