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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Feb-2023 | /M_P_din6_s_c0/Ag_P_din6_s_c0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -581.40589198; eV | |||
| 26-Aug-2024 | geom145_nox_w8_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -934.9656592; Eh | |||
 | 16-Jan-2026 | /FG_dataset/amidines/ru/0001 ru-4aZn-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -513.96394482; eV | |||
 | 16-Jan-2026 | /FG_dataset/amides/au/111 au-49X4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -236.62125391; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c5_12346/Ir_P_din6_as_c5_12346 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.54106359; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c5_12346/Au_P_din6_as_c5_12346 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.72726375; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c5_12346/Co_P_din6_as_c5_12346 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.57551235; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c5_12345/Os_P_din6_as_c5_12345 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.10692236; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c5_12346/Pd_P_din6_as_c5_12346 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.97437703; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c5_12345/Ru_P_din6_as_c5_12345 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.68132215; 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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