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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Jan-2023 | CuCl-edge-co-C2H2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2383.52849602; eV | |||
 | 4-Jan-2023 | CuCl-keto2-C2H2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2003.63504340; eV | |||
 | 4-Jan-2023 | Cu-keto4-C2H2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1976.54843293; eV | |||
 | 25-Jun-2024 | /Intermediates/Ni/110 C4H8S_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -441.20573539; eV | |||
 | 25-Jun-2024 | /Intermediates/Ni/110 C3H7NO | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -439.24244920; eV | |||
 | 27-Jun-2022 | I3 | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1445.9747354; Eh | |||
 | 27-Jun-2022 | acoh | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -229.1905467; Eh | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/HCOO-Zn₅Cu₈-configurations HCOO-Zn₅Cu₈-conf10 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -245.54149182; eV | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/HCOO-Zn₅Cu₈-configurations HCOO-Zn₅Cu₈-conf7 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -245.34873952; eV | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/HCOO-Zn₅Cu₈-configurations HCOO-Zn₅Cu₈-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -245.45024697; 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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