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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_as_c4_3456/Cd_P_din6_as_c4_3456 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.89978170; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_2456/Zn_P_din6_as_c4_2456 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.55161424; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_2346/Zn_P_din6_as_c4_2346 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.12170160; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_3456/Co_P_din6_as_c4_3456 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.19672491; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_3216/Pd_P_din6_as_c4_3216 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.51188115; eV | |||
 | 6-Sep-2024 | /BP86/V V03O10-0H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
| 17-Feb-2023 | /M_P_din6_as_c4_3216/Ni_P_din6_as_c4_3216 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.37539494; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_2456/Ni_P_din6_as_c4_2456 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.52414291; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_3216/Cd_P_din6_as_c4_3216 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.90124090; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_2456/Cu_P_din6_as_c4_2456 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.01980162; 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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