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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-May-2023 | /Adsorptions/In₆O₇-Pd/CO₂-In₆O₇-Pd-configurations CO₂-In₆O₇-Pd-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -583.64753232; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-Pd/CO₂-In₆O₇-Pd-configurations CO₂-In₆O₇-Pd-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -584.14021517; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-Pd/CO₂-In₆O₇-Pd-configurations CO₂-In₆O₇-Pd-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -583.74575987; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-Pd/CO₂-In₆O₇-Pd-configurations CO₂-In₆O₇-Pd-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -583.92688127; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-Pd/CO₂-In₆O₇-Pd-configurations CO₂-In₆O₇-Pd-conf7 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -584.12580730; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-Pd/CO₂-In₆O₇-Pd-configurations CO₂-In₆O₇-Pd-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -584.17136619; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-Pd/CO-In₆O₇-Pd-configurations CO-In₆O₇-Pd-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -577.48004564; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-Pd/CO-In₆O₇-Pd-configurations CO-In₆O₇-Pd-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -577.41575531; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-Pd/CO-In₆O₇-Pd-configurations CO-In₆O₇-Pd-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -576.64833515; eV | |||
 | 26-Mar-2024 | SP_L1TSA6exo | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1748.1562577; Eh |
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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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