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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_c4_c_2/Cd_N_din4_x2_c4_c_2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.20853954; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_c_2/Ir_N_din4_x2_c4_c_2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.93233971; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_c_2/Ru_N_din4_x2_c4_c_2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.91546806; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_c_2/Ag_N_din4_x2_c4_c_2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.80388832; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_c_2/Pd_N_din4_x2_c4_c_2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.90885304; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_b/Pd_N_din4_x2_c4_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.29850037; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_c/Ru_N_din4_x2_c4_c rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.02839449; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_c/Os_N_din4_x2_c4_c rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -629.51483990; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_a_2/Zn_N_din4_x2_c4_a_2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.39617982; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_a_2/Ru_N_din4_x2_c4_a_2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.23893071; 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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