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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2024 | /B3LYP/Nb Nb08O25-4H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 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/L2 L2 | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -1694.752390; eV | |||
| 2-Dec-2024 | /THF/CuI-NH3_complexes/L2 L2 | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | - | -449.984198; eV | |||
| 2-Dec-2024 | /THF/CuI-NH3_complexes/L7 L7 | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | - | -720.330910; eV | |||
| 2-Dec-2024 | /THF/CuI-NH3_complexes/L10 L10 | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | - | -718.300815; eV | |||
| 13-Dec-2024 | zn-vacancy_cyclam-2e_Htransf_Namide-C3 | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ CC-PVDZ GEN | -1502.95604255; Eh | |||
| 13-Dec-2024 | zn-vac_cyclam-1e | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ CC-PVDZ GEN | -1502.86112782; Eh | |||
| 13-Dec-2024 | zn-vac_cyclam | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ CC-PVDZ GEN | -1502.77207628; Eh | |||
| 2-Dec-2024 | /MeOH/CuI-MeCN_anchoring/L10_pi-pi L10_pi_pi | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -1983.227754; eV |
Results 3191-3200 of 101944 (Search time: 0.005 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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