Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Dec-2024 | /MeOH/CuI-NH3_anchoring/L7_CH-pi L7_ch_pi | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -1966.951606; eV | |||
| 2-Dec-2024 | /THF/CuI-MeCN_anchoring/L7_pi-pi L7_pi_pi | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -1985.123434; eV | |||
| 2-Dec-2024 | /MeOH/CuI-NH3_anchoring/L7_pi-pi L7_pi_pi | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -1968.306587; eV | |||
| 2-Dec-2024 | /MeOH/CuI-NH3_anchoring/L10_CH-pi L10_ch_pi | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -1965.400197; eV | |||
| 2-Dec-2024 | /MeOH/CuI-NH3_anchoring/L10_pi-pi L10_pi_pi | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -1966.156520; eV | |||
| 2-Dec-2024 | /MeOH/CuI-NH3_anchoring/L2 L2 | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -1695.003405; eV | |||
| 2-Dec-2024 | /THF/CuI-MeCN_anchoring/L2 L2 | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -1711.718000; 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-NH3_complexes/L10 L10 | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | - | -718.424853; eV | |||
 | 6-Sep-2024 | /B3LYP/V V06O19-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - |
Results 4291-4300 of 101953 (Search time: 0.005 seconds).
Discover
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
- next >