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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Mar-2023 | /TransitionState_Calculations/h2w2o8_ts1 h2w2o8_ts1 | Petrus, Enric | ADF; 2019 | Transition state | PBE | TZP | - | |||
 | 1-Mar-2023 | /TransitionState_Calculations/h2w6o21_ts1 h2w6o21_ts1 | Petrus, Enric | ADF; 2019; 302 | Transition state | PBE | TZP | - | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4X0_C5X0/Ir_tr_C4X0_C5X0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -659.38776653; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4X0_C5X0/Cu_tr_C4X0_C5X0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -652.36975991; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4X0_C5X0/Cd_tr_C4X0_C5X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -650.10009597; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4X0_C5X0/Fe_tr_C4X0_C5X0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -659.22631977; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N0_C5N1/Zn_tr_C4N0_C5N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -651.26483722; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N0_C5N1/Ru_tr_C4N0_C5N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -660.32646254; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N0_C5N1/Pt_tr_C4N0_C5N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -656.65429897; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N0_C5N1/Ru_tr_C4N0_C5N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -659.19824404; eV |
Results 48841-48850 of 104079 (Search time: 0.029 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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