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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Nov-2022 | /O-Cl_stability Cu80O22H1Cl1-05 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -414.54519854; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O25H1Cl1-01 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -434.33417613; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O36Cl4-02 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -513.57557523; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O26 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -434.98229759; eV | |||
 | 16-Feb-2023 | /M_S_din6_as_c4_2346/Cu_S_din6_as_c4_2346 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.04035810; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_346/Os_S_din6_as_c3_346 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.25679656; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_346/Pd_S_din6_as_c3_346 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.82191680; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c4_2346/Ag_S_din6_as_c4_2346 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.61869097; eV | |||
 | 4-Sep-2023 | m06l_NBO_H4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06L | 6-311+G(D,P) SDD GENECP | -1139.9743391; Eh | |||
| 16-Feb-2023 | /M_S_din6_as_c3_254/Ru_S_din6_as_c3_254 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.01785766; 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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