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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_din4_x2_c4_f/Au_P_din4_x2_c4_f rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.55562107; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_f/Au_P_din4_x2_c4_f rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.99744906; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_e/Ir_P_din4_x2_c4_e rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.65234770; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_e/Os_P_din4_x2_c4_e rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.73093636; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_f/Ag_P_din4_x2_c4_f rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.54815970; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_e/Zn_P_din4_x2_c4_e rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.93303275; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_e/Ru_P_din4_x2_c4_e rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.28844769; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_f/Ag_P_din4_x2_c4_f rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.01758526; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_e/Zn_P_din4_x2_c4_e rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.43491594; eV | |||
 | 20-Mar-2024 | TS2 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | CC-PVTZ | -559.5502671; Eh |
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- 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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