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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | geom6_nox_w12_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1240.7367431; Eh | |||
| 26-Aug-2024 | geom34_w3_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -3602.3559407; Eh | |||
| 26-Aug-2024 | geom34_w11_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -840.7889924; Eh | |||
 | 16-Jan-2026 | /FG_dataset/amides/pd/111 pd-49X2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -327.02103179; eV | |||
 | 16-Jan-2026 | /BM_dataset/polyurethanes/ag mol18 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -533.91868545; eV | |||
| 19-Mar-2026 | /VMo V00Mo06O21-1H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -8.89895087; Eh | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/CH₃O-Zn₅Cu₈-configurations CH₃O-Zn₅Cu₈-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -245.44272890; eV | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/CH₃O-Zn₅Cu₈-configurations CH₃O-Zn₅Cu₈-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -245.44396069; eV | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/CO₂-Zn₅Cu₈-configurations CO₂-Zn₅Cu₈-conf7 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -237.84854528; eV | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/CO₂-Zn₅Cu₈-configurations CO₂-Zn₅Cu₈-conf6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -237.31431384; eV |
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- 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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