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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_c3_024/Co_S_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 | - | -590.64152291; eV | |||
| 16-Feb-2023 | /M_S_din6_s_c3_013/Ir_S_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 | - | -593.75464497; eV | |||
| 16-Feb-2023 | /M_S_din6_s_c3_024/Ag_S_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 | - | -586.40589805; eV | |||
| 19-Mar-2026 | /SiTaW Si01Ta01W04O19-0H-iso-1 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -8.41466592; Eh | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_b_2/Cu_N_din4_x2_c3_b_2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.47358165; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_b_2/Pt_N_din4_x2_c3_b_2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.57433660; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_b_2/Ni_N_din4_x2_c3_b_2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.65112679; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_b/Zn_N_din4_x2_c3_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.53818703; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_a/Zn_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 | - | -619.25365128; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_b/Pd_N_din4_x2_c3_b rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.86119415; eV |
Results 35471-35480 of 103542 (Search time: 0.024 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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