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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Mar-2024 | SP_L3TSA2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -2482.5799019; Eh | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P1/Cu_sq_C5P1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -641.00562820; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P1/Fe_sq_C5P1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -646.04372478; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P1/Ni_sq_C5P1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -642.92928326; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P1/Zn_sq_C5P1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -638.75841596; eV | |||
 | 5-Apr-2023 | /Bulks Pd | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -20.85708658; eV | |||
 | 29-Jan-2024 | Ta_Int1_Or | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Ta_TS1_Or | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Ti_Int2_2O | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Ti_Int1_OCH3 | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - |
Results 49771-49780 of 104124 (Search time: 0.031 seconds).
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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
- 3932 Copper
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