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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Dec-2024 | /MeOH/CuI-MeCN_anchoring/L7_CH-pi L7_ch_pi | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -1983.918310; eV | |||
 | 2-Dec-2024 | /MeOH/CuI-MeCN_anchoring/L7_pi-pi L7_pi_pi | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -1985.391939; eV | |||
 | 2-Dec-2024 | /THF/CuI-MeCN_anchoring/L10_pi-pi L10_pi_pi | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -1982.955899; eV | |||
 | 2-Dec-2024 | /MeOH/CuI-MeCN_anchoring/L2 L2 | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -1711.951578; eV | |||
 | 2-Dec-2024 | /MeOH/graphene graphene | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP | -1243.556118; eV | |||
 | 2-Dec-2024 | /MeOH/CuI-NH3_complexes/L7 L7 | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | - | -720.468319; eV | |||
 | 2-Dec-2024 | /MeOH/CuI-MeCN_complexes/L7 L7 | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | - | -737.465517; eV | |||
 | 2-Dec-2024 | /THF/CuI-NH3_anchoring/L7_CH-pi L7_ch_pi | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -1966.648673; eV | |||
 | 2-Dec-2024 | /THF/CuI-NH3_anchoring/L7_pi-pi L7_pi_pi | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -1968.015449; eV | |||
 | 2-Dec-2024 | /THF/CuI-NH3_anchoring/L10_CH-pi L10_ch_pi | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -1965.105270; eV |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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