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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_C4N2/Os_tr_C4N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -637.58332863; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1/Pd_tr_C4N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -632.93220435; eV | |||
 | 10-Sep-2024 | PtCl2_keto3S_acet_carbon | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1960.56414435; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S1/Ru_sq_C4S0_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.40725753; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S1/Pt_sq_C4S0_C5S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.16895601; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S1/Ru_sq_C4S0_C5S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.94116653; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S0/Cd_sq_C4S1_C5S0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.91210121; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S1/Rh_sq_C4S0_C5S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.93447679; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S1/Zn_sq_C4S0_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.71817134; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S0/Ag_sq_C4S1_C5S0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.39095327; eV |
Results 2621-2630 of 100175 (Search time: 0.004 seconds).
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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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