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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Dec-2024 | zn-COOH_cyclam-3e | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ CC-PVDZ GEN | -1692.17239817; Eh | |||
| 13-Dec-2024 | zn-dmf_cyclam | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ CC-PVDZ GEN | -1751.34718833; Eh | |||
| 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 | /MeOH/CuI-MeCN_anchoring/L2 L2 | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -1711.951578; 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 | /MeOH/CuI-MeCN_complexes/L2 L2 | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | - | -466.968970; eV | |||
| 2-Dec-2024 | /MeOH/CuI-MeCN_complexes/L10 L10 | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | - | -735.440469; eV | |||
 | 6-Sep-2024 | /B3LYP/W W12O40-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/W W12O42-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - |
Results 5021-5030 of 101953 (Search time: 0.006 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 >