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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Jun-2024 | /Intermediates/Ir/100 C4H10O_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -476.82575779; eV | |||
 | 5-Sep-2023 | /Cu-ZnZrOx/Cu-Zn5ZrOx-configurations Cu-Zn₅ZrOx-conf6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1716.79360957; eV | |||
 | 5-Sep-2023 | /Cu-ZnZrOx/Cu-Zn5ZrOx-configurations Cu-Zn₅ZrOx-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1715.72090926; eV | |||
 | 5-Sep-2023 | /Cu-ZnZrOx Cu₂-dep-Zn₄ZrOx | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1740.91452164; eV | |||
 | 5-Sep-2023 | /Cu-ZnZrOx Cu-dep-Zn₄ZrOx | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1737.34468381; eV | |||
 | 4-Jul-2024 | A2T-freq | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; UFF | DUMMY MIXED | -5632.85187909; Eh | |||
 | 26-Aug-2024 | geom67_nox_w9_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1011.4048207; Eh | |||
 | 25-Jun-2024 | /Intermediates/Cu/100 C3H7NO2_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -243.81825731; eV | |||
 | 25-Jun-2024 | /Intermediates/Cu/100 C3H7NO2_3 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -243.52003647; eV | |||
 | 25-Jun-2024 | /Intermediates/Cu/100 C3H7NO2_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -243.57658686; eV |
Results 55951-55960 of 104126 (Search time: 0.04 seconds).
Discover
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
- next >