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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Feb-2023 | /M_S_din4_x2_c5_b/Cu_S_din4_x2_c5_b rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.04527036; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c5_b/Au_S_din4_x2_c5_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.90679212; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c5_a/Pt_S_din4_x2_c5_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.71606701; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c5_a/Co_S_din4_x2_c5_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.84275182; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c5_a/Os_S_din4_x2_c5_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.19591527; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c5_b/Ir_S_din4_x2_c5_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.09862785; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c5_a/Ir_S_din4_x2_c5_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.13275361; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c5_a/Zn_S_din4_x2_c5_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.65767386; eV | |||
 | 25-Jun-2024 | /Intermediates/Pt/110 C9H7N_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -531.22605393; eV | |||
 | 4-Sep-2023 | b97dSP_H5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311+G(D,P) SDD GENECP | -1139.8152569; Eh |
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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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