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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_c4_f_v2/Cd_P_din4_x2_c4_f_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.26015186; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_f_v2/Ag_P_din4_x2_c4_f_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.31795328; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_f_v2/Os_P_din4_x2_c4_f_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.69094170; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_f/Os_P_din4_x2_c4_f rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.31061452; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_f/Ni_P_din4_x2_c4_f rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.68063843; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_f/Cu_P_din4_x2_c4_f rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.26032627; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_f/Rh_P_din4_x2_c4_f rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.16281264; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_f/Ru_P_din4_x2_c4_f rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.49782931; eV | |||
 | 20-Mar-2024 | A_N_W_W | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | CC-PVTZ | -712.5825696; Eh | |||
 | 8-Jan-2024 | int3I | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GENECP | -3218.7344578; Eh |
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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