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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N0_C5N2/Ag_sq_C4N0_C5N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.31869183; eV | |||
 | 31-May-2024 | /References OH | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -7.53750276; eV | |||
 | 10-Sep-2024 | PtCl2-keto4 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1959.86580824; eV | |||
 | 28-Aug-2024 | SP_tsc120_dirc_radan_nrs | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311+G(D,P) | - | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S0_C5S1/Pd_tr_C4S0_C5S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -649.32176969; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S1/Rh_sq_C4S2_C5S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.49637920; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N1_C5N0/Cu_sq_C4N1_C5N0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.29943050; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N0_C5N1/Pd_sq_C4N0_C5N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.53384582; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N0_C5N1/Rh_sq_C4N0_C5N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.22058617; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N1_C5N0/Pd_sq_C4N1_C5N0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.32508847; eV |
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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