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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Jan-2023 | Cu-epo2-bridged-C2H2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2042.33144788; eV | |||
 | 4-Jan-2023 | Cu-keto2-C2H2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2001.43077404; eV | |||
 | 25-Jun-2024 | /Intermediates/Ag/110 C4H10N2_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -274.38076444; eV | |||
 | 25-Jun-2024 | /Intermediates/Au/110 C4H10N2_18 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -311.32121301; eV | |||
 | 27-Jun-2022 | pd3-aco6 | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1754.3444726; Eh | |||
 | 18-Jun-2024 | /Transition_states/Os/0001 2422-2321 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | - | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/HCOO-Zn₅Cu₈-configurations HCOO-Zn₅Cu₈-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -245.35137560; eV | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/CO-Zn₅Cu₈-configurations CO-Zn₅Cu₈-conf9 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -229.68667691; eV | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/CO-Zn₅Cu₈-configurations CO-Zn₅Cu₈-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -229.97772804; eV | |||
 | 16-Jan-2026 | /FG_dataset/group2/cu/111 cu-4a14-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -252.30206344; 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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