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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/m06/intermediario_OH opt_intermediario_OH | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization Minimum | DFT | 6-311+g(d) | -2556.41866512; Eh | |||
 | 26-Aug-2025 | /funcionais/m06/intermediario_O opt_intermediario_O | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization Minimum | DFT | 6-311+g(d) | -2556.04359174; Eh | |||
 | 8-Aug-2025 | Quinoxaline_equatorial_complex-methylene_down | Ballester, Pablo | TURBOMOLE; 7 | Geometry optimization | DFT | def2-SVP | -4139.932357706; Eh | |||
 | 26-Aug-2025 | /funcionais/m06/SH2 opt_se-met_2SH | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization | DFT | 6-311+g(d) | -3278.43298374; Eh | |||
 | 8-Aug-2025 | Equatorial_ISOMER | Ballester, Pablo | TURBOMOLE; 7 | Geometry optimization | DFT | def2-SVP | -3862.836290331; Eh | |||
 | 8-Aug-2025 | Axial_ISOMER | Ballester, Pablo | TURBOMOLE; 7 | Geometry optimization | DFT | def2-SVP | -3862.849983754; Eh | |||
 | 8-Aug-2025 | Complex_DABCO | Ballester, Pablo | TURBOMOLE; 7 | Geometry optimization | DFT | def2-SVP | -5151.430752756; Eh | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 Mo05O16-2H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 Mo05O17-1H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 Mo05O16-1H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - |
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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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