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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/HCOO-Zn₅Cu₈-configurations HCOO-Zn₅Cu₈-conf9 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -245.52753259; eV | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/HCOO-Zn₅Cu₈-configurations HCOO-Zn₅Cu₈-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -245.53049172; eV | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/CO-Zn₅Cu₈-configurations CO-Zn₅Cu₈-conf7 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -229.97580986; eV | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/CO-Zn₅Cu₈-configurations CO-Zn₅Cu₈-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -230.33820224; eV | |||
 | 29-Jun-2020 | g461105 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -64.09323637; eV | |||
 | 22-Aug-2018 | /bulk_opt bulk_Cu | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | DFT | - | -14.91368354; eV | |||
 | 24-Apr-2020 | BN_bdef | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2127.06567040; eV | |||
 | 25-Jun-2024 | /Intermediates/Cu/110 C4H8O2_3 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -331.33553792; eV | |||
 | 25-Jun-2024 | /Intermediates/Cu/110 C8H6S_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -350.34735410; eV | |||
 | 25-Jun-2024 | /Intermediates/Pd/110 C7H8_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -449.84378922; 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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