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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Sep-2025 | /Reaction_Pathway_on_the_Catalyst_Pd-pyPPC Ph_Br_H_PhBOH3 | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1186.90524610; eV | |||
| 30-Aug-2025 | TS(II-VIIa)-NHC | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2431.62847885; Eh | |||
| 30-Aug-2025 | TS(VI-S7)-P | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2204.38798612; Eh | |||
| 30-Aug-2025 | TS(II-S6)-P | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2204.39037601; Eh | |||
| 2-Sep-2025 | /Reaction_Pathway_on_the_Catalyst_Pd-pyPPC Ph_Ph_B-OH-3 | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1182.29638532; eV | |||
| 30-Aug-2025 | VIIa-NHC | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2431.67717054; Eh | |||
| 2-Sep-2025 | /Reaction_Pathway_on_the_Catalyst_Pd-pyPPC Ph_PhB-OH-3 | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1181.71625234; eV | |||
| 2-Sep-2025 | /Reaction_Pathway_on_the_Catalyst_Pd-pyPPC Ph_Br | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1070.63797544; eV | |||
| 2-Sep-2025 | /Reaction_Pathway_on_the_Catalyst_Pd-pyPPC PhBr | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1069.98014312; eV | |||
| 30-Aug-2025 | VIII | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) | -1607.96666215; Eh |
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
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