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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jul-2024 | /M_Fe_N_din6_s_c4_0123/Pt_Fe_N_din6_s_c4_0123 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.68784029; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c4_0123/Rh_Fe_N_din6_s_c4_0123 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -615.26176772; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c4_0123/Ru_Fe_N_din6_s_c4_0123 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -615.79180677; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3S/ru/0001 ru-38S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -485.23968982; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3S/ru/0001 ru-38S2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -485.55028518; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3S/ru/0001 ru-38S3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -485.28855366; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/pt/111 pt-26Z3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -340.05423846; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/pt/111 pt-38Z1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -357.37043919; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/pt/111 pt-26Z4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -340.60924927; eV | |||
 | 5-Nov-2025 | IV-1a-MeOAc | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | DEF2TZVP | -911.1896285; 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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