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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | geom49_nox_w9_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1011.4119674; Eh | |||
 | 16-Jan-2026 | /FG_dataset/amidines/zn/0001 zn-26Z4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -110.97318529; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/ag/111 ag-25N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -169.77348211; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/ag/111 ag-25N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -170.15868987; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4X0_C5X0/Rh_sq_C4X0_C5X0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.92510141; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5N2/Co_tr_C5N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -658.32569299; eV | |||
| 26-Aug-2024 | geom3_w6_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -458.600272229; Eh | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N1_C5N2/Fe_sq_C4N1_C5N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.25511272; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N1_C5N2/Fe_sq_C4N1_C5N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.85826744; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N1_C5N2/Ag_sq_C4N1_C5N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.50537306; 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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