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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-May-2023 | /Adsorptions/InPd₂/CO₂-InPd₂-configurations CO₂-InPd₂-conf8 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -464.81737945; eV | |||
 | 5-Feb-2024 | /Adsorptions/Cu₂-Zn₅ZrOx U-HCOO-Cu₂Zn₅ZrOx | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1619.92469143; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P0_C5P1/Fe_sq_C4P0_C5P1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.09505941; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P0_C5P1/Cu_sq_C4P0_C5P1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.66002420; eV | |||
 | 5-Feb-2024 | /Profiles/ZnZrOx m-ZnZrOx-i06c | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -472.02593915; eV | |||
 | 5-Feb-2024 | /Profiles/ZnZrOx m-ZnZrOx-i07a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -457.40919142; eV | |||
 | 5-Feb-2024 | /Profiles/ZnZrOx m-ZnZrOx-i02 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -457.15626641; eV | |||
 | 26-Aug-2024 | geom36_nox2_w7_nodisp_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -1182.3842529; Eh | |||
| 26-Aug-2024 | geom36_nox2_w7_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -1182.05183292; Eh | |||
| 26-Aug-2024 | geom36_nox2_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1182.0253427; Eh |
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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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