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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/H₂-Zn₅Cu₈-configurations CO-Zn₅Cu₈-conf14 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -221.80615210; eV | |||
 | 6-Feb-2025 | /Ru(tda)_edp2/anchoring/dimer_4H_O_neg dimer_anchoring_4H_O_neg | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -2302.646473; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_36/Rh_S_din6_as_c2_36 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.29769516; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_36/Rh_S_din6_as_c2_36 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.55479674; eV | |||
 | 25-Jun-2024 | /Intermediates/Cu/110 C9H7N_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -367.70101230; eV | |||
 | 25-Jun-2024 | /Intermediates/Pd/110 C6H6O | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -440.39393028; eV | |||
 | 25-Jun-2024 | /Intermediates/Zn/0001 CH4_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 16-Jan-2026 | /FG_dataset/amidines/ru/0001 ru-38Z2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -498.16640849; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_36/Fe_S_din6_as_c2_36 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.03294152; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_36/Ir_S_din6_as_c2_36 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.55615667; 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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