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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Aug-2024 | SP_c120cn2_2_ksalt_b_nrs | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311+G(D,P) | - | |||
 | 29-Jul-2024 | TSE4b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) SDD GENECP | -1074.06107881; Eh | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S1/Pd_sq_C4S0_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.70168404; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S1/Pt_sq_C4S0_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.49001136; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S1/Rh_sq_C4S0_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.23508916; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S0/Au_sq_C4S1_C5S0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.52698081; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N2/Rh_tr_C4N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.70031103; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1/Os_tr_C4N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -638.65823025; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4X0/Cd_tr_C4X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.36441059; eV | |||
 | 28-Aug-2024 | SP_c120_prec_radan_nrs | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311+G(D,P) | - |
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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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