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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Nov-2022 | /M_N_din6_as_c2_26/Zn_N_din6_as_c2_26 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.49122939; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_34/Cu_N_din6_as_c2_34 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.78373936; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_34/Ni_N_din6_as_c2_34 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.78253764; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_26/Ni_N_din6_as_c2_26 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.73671030; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_34/Pd_N_din6_as_c2_34 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.27723521; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_26/Rh_N_din6_as_c2_26 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.29000764; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_25/Ni_N_din6_as_c2_25 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.03040622; eV | |||
| 14-Feb-2023 | /P_din4_x2_c2_g rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -602.18283670; eV | |||
| 14-Feb-2023 | /P_din4_x2_c2_f dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -601.08158644; eV | |||
 | 25-Jun-2024 | /Intermediates/Ag/111 CH2O_4 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - |
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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
- 3954 Copper
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