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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_c3_013/Zn_P_din6_s_c3_013 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -589.75043048; eV | |||
| 17-Feb-2023 | /M_P_din6_s_c3_013/Au_P_din6_s_c3_013 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -591.92156926; eV | |||
| 17-Feb-2023 | /M_P_din6_s_c3_013/Ir_P_din6_s_c3_013 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -597.98163772; eV | |||
| 17-Feb-2023 | /M_P_din6_s_c3_012/Os_P_din6_s_c3_012 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -597.98731938; eV | |||
| 17-Feb-2023 | /M_P_din6_s_c3_012/Fe_P_din6_s_c3_012 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -596.70084973; eV | |||
| 17-Feb-2023 | /M_P_din6_s_c3_012/Cd_P_din6_s_c3_012 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -589.77563153; eV | |||
| 17-Feb-2023 | /M_P_din6_s_c3_012/Pd_P_din6_s_c3_012 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -594.68368042; eV | |||
| 17-Feb-2023 | /M_P_din6_s_c3_012/Ag_P_din6_s_c3_012 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -590.75472890; eV | |||
| 17-Feb-2023 | /M_P_din6_s_c3_012/Ni_P_din6_s_c3_012 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -593.54382784; eV | |||
| 17-Feb-2023 | /M_P_din6_s_c2_15/Pd_P_din6_s_c2_15 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -591.26829034; 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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