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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Mar-2024 | TSD7-8 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1371.36184811; Eh | |||
 | 16-Feb-2023 | /M_S_din6_s_c4_0124/Au_S_din6_s_c4_0124 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -592.81754162; eV | |||
| 16-Feb-2023 | /M_S_din6_s_c4_0124/Cd_S_din6_s_c4_0124 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -589.74120491; eV | |||
 | 25-Jun-2024 | /Intermediates/Ir/110 C4H9NO2_3 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -691.08798743; eV | |||
 | 25-Jun-2024 | /Intermediates/Ag/110 C4H10N2_3 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -274.74076458; eV | |||
 | 25-Jun-2024 | /Intermediates/Pt/110 C3H8N2_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -488.51230685; eV | |||
 | 6-Sep-2024 | /BP86/V V06O19-1H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_d_2/Ag_N_din4_x2_c4_d_2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.38256138; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_e/Cu_N_din4_x2_c4_e rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.53210901; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_f/Cd_N_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 | - | -618.20387432; 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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