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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_s_c3_024/Fe_N_din6_s_c3_024 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.46299549; eV | |||
| 10-Nov-2022 | /M_N_din6_s_c3_013/Cu_N_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 | - | -603.22222348; eV | |||
| 10-Nov-2022 | /M_N_din6_s_c3_024/Ru_N_din6_s_c3_024 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.03787414; eV | |||
| 10-Nov-2022 | /M_N_din6_s_c3_024/Ag_N_din6_s_c3_024 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -601.28538628; eV | |||
| 10-Nov-2022 | /M_N_din6_s_c3_024/Pt_N_din6_s_c3_024 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -604.77815108; eV | |||
 | 25-Jun-2024 | /Intermediates/Ni/110 C3H8O | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -433.87789385; eV | |||
| 10-Nov-2022 | /M_N_din6_s_c4_0123/Ag_N_din6_s_c4_0123 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -600.97024007; eV | |||
| 10-Nov-2022 | /M_N_din6_s_c3_024/Cd_N_din6_s_c3_024 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -600.71939795; eV | |||
| 10-Nov-2022 | /M_N_din6_s_c3_024/Cu_N_din6_s_c3_024 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -601.83935112; eV | |||
| 10-Nov-2022 | /M_N_din6_s_c3_013/Ru_N_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 | - | -607.29600574; eV |
Results 42351-42360 of 103542 (Search time: 0.023 seconds).
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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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