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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Feb-2023 | /M_S_din6_s_c4_0123/Co_S_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 | - | -595.43084072; eV | |||
 | 25-Jun-2024 | /Intermediates/Pt/110 C3H8S_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -476.21412441; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_d_2/Au_N_din4_x2_c3_d_2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.71550860; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_c_2/Zn_N_din4_x2_c3_c_2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.26941348; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_c_2/Os_N_din4_x2_c3_c_2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -630.37849472; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_d/Cd_N_din4_x2_c3_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.14120043; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_d/Zn_N_din4_x2_c3_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.31418842; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_d/Ir_N_din4_x2_c3_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.22330845; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_d/Pd_N_din4_x2_c3_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.78365270; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_d/Ru_N_din4_x2_c3_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.35895727; eV |
Results 37511-37520 of 103529 (Search time: 0.02 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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