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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_din4_x2_c2_g_v2/Ru_P_din4_x2_c2_g_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.44652827; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_g_v2/Pt_P_din4_x2_c2_g_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.18354209; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c3_a/Cu_P_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 | - | -612.93624440; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_g/Ni_P_din4_x2_c2_g rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.34135344; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c3_a/Pt_P_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 | - | -603.73009716; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c3_a/Ag_P_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 | - | -610.44892588; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_g/Ni_P_din4_x2_c2_g rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.94434768; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_g/Ir_P_din4_x2_c2_g rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.87689331; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_g/Cd_P_din4_x2_c2_g rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -604.46071340; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_f/Zn_P_din4_x2_c2_f rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.00598287; eV |
Results 46811-46820 of 104079 (Search time: 0.027 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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