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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_as_c2_13/Cd_S_din6_as_c2_13 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -599.57565857; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_12/Ru_S_din6_as_c2_12 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.20250061; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_13/Au_S_din6_as_c2_13 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -600.48155284; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_12/Rh_S_din6_as_c2_12 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.39125510; eV | |||
 | 4-Sep-2023 | bp86SP_Q7 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | 6-311+G(D,P) SDD GENECP | -1140.1929315; Eh | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_d_2/Zn_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 | - | -622.31420138; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_d_2/Ir_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 | - | -629.65212875; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_d_2/Os_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 | - | -630.63570825; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_d/Cd_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 | - | -620.67221048; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_a/Cu_N_din4_x2_c4_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.60670397; 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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