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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_P_SACs/M_sq_C4P1_C5P1_d/Au_sq_C4P1_C5P1_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.64637148; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_d/Cu_sq_C4P1_C5P1_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.10557879; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_d/Ir_sq_C4P1_C5P1_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.90677341; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_d/Pd_sq_C4P1_C5P1_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.70136719; eV | |||
 | 19-Mar-2026 | /VMo V01Mo03O13-3H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -5.42676535; Eh | |||
| 26-Mar-2024 | SP_L2C1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -2181.4355943; Eh | |||
| 26-Mar-2024 | SP_L2TSA2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1872.7016858; Eh | |||
 | 2-May-2023 | /Adsorptions/In₈O₁₀-InPd₂/CO₂-In₈O₁₀-InPd₂-configurations CO₂-In₈O₁₀-InPd₂-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -556.42344135; eV | |||
 | 2-May-2023 | /Adsorptions/In₈O₁₀-InPd₂/CO₂-In₈O₁₀-InPd₂-configurations CO₂-In₈O₁₀-InPd₂-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -556.53559361; eV | |||
 | 2-May-2023 | /Adsorptions/In₄O₅-Pd/CO₂-In₄O₅-Pd-configurations CO₂-In₄O₅-Pd-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -562.28433757; eV |
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- 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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