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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | geom162_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -535.0248402; Eh | |||
| 26-Aug-2024 | geom55_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -535.0260476; Eh | |||
 | 18-Jun-2024 | /Transition_states/Os/0001 2313-2213 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | - | |||
 | 25-Jun-2024 | /Intermediates/Ir/110 C4H8_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -664.99366559; eV | |||
 | 25-Jun-2024 | /Intermediates/Ru/10m10 N | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
| 26-Aug-2024 | geom27_nox_w4_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -629.2085391; Eh | |||
| 26-Aug-2024 | geom162_w11_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -840.7833058; Eh | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-bulk/t-ZnZrOx-bulk-2vac t-ZnZrOx-2vac-b-ZrO-8 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1000.06336630; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-bulk/c-ZnZrOx-bulk-2vac c-ZnZrOx-2vac-b-ZnO-4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -885.78018401; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-bulk/m-ZnZrOx-bulk-1vac m-ZnZrOx-vac-b-ZnO-1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -899.18073062; eV |
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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
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