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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Mar-2024 | SP_A14 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD LANL2DZ GENECP | -1344.9304437; Eh | |||
 | 19-Mar-2026 | /AsW As00W02O08-2H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -3.61708860; Eh | |||
 | 2-May-2023 | /Adsorptions/In₈O₁₀-InPd₂/CO₂-In₈O₁₀-InPd₂-configurations CO₂-In₈O₁₀-InPd₂-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -556.59045541; eV | |||
 | 2-May-2023 | /Adsorptions/In₈O₁₀-InPd₂/CO₂-In₈O₁₀-InPd₂-configurations CO₂-In₈O₁₀-InPd₂-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -556.39958048; eV | |||
 | 25-Jun-2024 | /Intermediates/Rh/111 CH2O_3 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 2-May-2023 | /Adsorptions/In₄O₅-Pd/CO₂-In₄O₅-Pd-configurations CO₂-In₄O₅-Pd-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -562.06953240; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_s/Os_sq_C4P1_C5P1_s rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.59142590; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P0_C5P2/Au_sq_C4P0_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.10770736; eV | |||
 | 14-Jun-2024 | /Au25_clusters/Au25_react Au24Ags_SH-00_CO2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Single point | DFT | - | -499.63990605; eV | |||
 | 14-Jun-2024 | /Au25_clusters/Au25_react Au24Ags_SH-00_COOH | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | - |
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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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