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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jan-2024 | V_Int4_Lig | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 29-Jan-2024 | V_Int2_Lig | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 29-Jan-2024 | V_Int3_Lig | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 28-Apr-2023 | 28_Int3i-C_NiCu | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDD GEN | -6284.75925903; Eh | |||
 | 28-Apr-2023 | 29_TS34i-C_NiCu | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RB3LYP | 6-31G(D,P) SDD GEN | -6284.74358678; Eh | |||
 | 28-Apr-2023 | 00_Int1_Ni | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDD GEN | -3200.75492642; Eh | |||
 | 28-Apr-2023 | 02_Int2_Ni | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDD GEN | -3200.75294076; Eh | |||
 | 28-Apr-2023 | 01_TS12_Ni | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | 6-31G(D,P) SDD GEN | -3200.72244003; Eh | |||
 | 29-Jan-2024 | V_Int1_C | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 29-Jan-2024 | V_Int1_Lig | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - |
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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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