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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2025 | /funcionais/lpno/intermediario_O opt_intermediario_O | Dias da Silva, Gabriela | Orca; 3.0.1; RELEASE | Geometry optimization | - | aug-cc-PVTZ; cc-pVTZ/C | -2553.95884685; Eh | |||
 | 26-Aug-2025 | /funcionais/lpno/sp_lpno_geomb3lyp/H2O opt_H2O | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Single point | - | aug-cc-pVTZ; cc-pVTZ/C | -76.06029778; Eh | |||
 | 26-Aug-2025 | /funcionais/lpno/SH2 opt_se-met_2SH | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization | - | aug-cc-PVTZ; cc-pVTZ/C | -3275.34888296; Eh | |||
 | 26-Aug-2025 | /funcionais/lpno/sp_lpno_geomb3lyp/H3O opt_H3O | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Single point | - | aug-cc-pVTZ; cc-pVTZ/C | -76.33777051; Eh | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 Mo01O06-8H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 Mo01O06-7H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 Mo01O04-2H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 Mo01O06-6H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 Mo02O07-1H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 Mo02O07-0H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - |
Results 4201-4210 of 101953 (Search time: 0.006 seconds).
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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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