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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Dec-2024 | /THF/CuI-NH3_anchoring/L10_pi-pi L10_pi_pi | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -1965.865749; 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/L2 L2 | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | - | -450.057990; eV | |||
| 2-Dec-2024 | /THF/CuI-MeCN_complexes/L10 L10 | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | - | -735.329565; eV | |||
 | 6-Sep-2024 | /B3LYP/Nb Nb01O03-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
| 13-Dec-2024 | ligand-2e_M3 | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | CC-PVDZ GEN | -1437.40383424; Eh | |||
| 13-Dec-2024 | ligand | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -1437.31111485; Eh | |||
 | 6-Sep-2024 | /B3LYP/Mo Mo36O128-33H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Mo Mo08O26-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/W W01O06-7H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - |
Results 3921-3930 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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