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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_tr_C4N0_C5N2/Zn_tr_C4N0_C5N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -649.58233468; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N0_C5N2/Rh_tr_C4N0_C5N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -655.16879010; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N0_C5N1/Ag_tr_C4N0_C5N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -651.06035966; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N0_C5N1/Co_tr_C4N0_C5N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -658.75734883; eV | |||
 | 10-Sep-2024 | PtCl2_keto4_acet_carbon | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1971.38966285; eV | |||
 | 26-Aug-2024 | geom49_nox_w11_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1164.2881409; Eh | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S2/Pd_sq_C4S0_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.80001958; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S2/Ir_sq_C4S0_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.28628889; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S2/Pd_sq_C4S0_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.77686988; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S2/Ni_sq_C4S0_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.02024046; 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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