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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_din4_x2_c3_a/Cd_N_din4_x2_c3_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.96480248; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_g_2/Rh_N_din4_x2_c2_g_2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.73007466; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_a/Au_N_din4_x2_c3_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.59718082; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_a/Cd_N_din4_x2_c3_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.80592333; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_a/Co_N_din4_x2_c3_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.93528728; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_a/Cu_N_din4_x2_c3_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.84932221; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_g_2/Ru_N_din4_x2_c2_g_2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.89209657; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_a/Ag_N_din4_x2_c3_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.10673220; eV | |||
 | 4-Sep-2023 | E1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -1061.34579940; Eh | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_g_2/Fe_N_din4_x2_c2_g_2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.95255406; 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
- 3954 Copper
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