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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jun-2023 | Pd-3xN6-Pd-3xN6-8.86_16 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1976.64059552; eV | |||
 | 16-Sep-2022 | /Cl_system/SP i3-Cl-SP | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** GENECP | -3463.8249605; Eh | |||
 | 1-Mar-2022 | Pt-4O-2Ce3-33_34 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -857.44319103; eV | |||
 | 1-Mar-2022 | Rh-2O-1Ce3-35 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -857.76958975; eV | |||
 | 16-Feb-2023 | /M_S_din6_as_c3_125/Cu_S_din6_as_c3_125 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.70990673; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_125/Rh_S_din6_as_c3_125 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.60690326; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_163/Ag_S_din6_as_c3_163 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.01480061; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_124/Rh_S_din6_as_c3_124 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.38061940; eV | |||
 | 30-Jun-2023 | Pd-3xN6-Pd-4xN6-3.55_01 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1968.79460638; eV | |||
 | 30-Jun-2023 | Pd-3xN6-Pd-4xN6-3.95_02 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1969.28507258; 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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