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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_c5_a/Pt_P_din4_x2_c5_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.55224361; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c5_a/Ag_P_din4_x2_c5_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.44345795; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c5_a/Ru_P_din4_x2_c5_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.86169239; eV | |||
 | 8-Jan-2024 | int9I | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GENECP | -2571.0463129; Eh | |||
 | 8-Jan-2024 | int9 | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GENECP | -2621.7881568; Eh | |||
 | 8-Jan-2024 | I2-radical | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | GENECP | -591.7986614; Eh | |||
 | 8-Jan-2024 | iodide | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | -295.9906771; Eh | |||
 | 8-Jan-2024 | I2 | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | -591.6314198; Eh | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_f_v2/Zn_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 | - | -613.59709344; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_f_v2/Pd_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 | - | -618.73315539; eV |
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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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