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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/lineal_h1w3o11_ts1 lineal_h1w3o11_ts1 | Petrus, Enric | ADF; 2019; 302 | Transition state | PBE | TZP | - | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1_C5N2/Ir_tr_C4N1_C5N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -654.24546543; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1_C5N2/Au_tr_C4N1_C5N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -649.36096783; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1_C5N2/Co_tr_C4N1_C5N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -653.82797885; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5X0/Zn_sq_C5X0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -642.17133081; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-HCO3-E-n02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -372.75477318; eV | |||
 | 14-Jun-2024 | /Au25_clusters/Au25-charged Au23Ag2ks_SH-t_charged | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | - | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-phen-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -648.14425949; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-phen-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -648.16008266; eV | |||
 | 1-Mar-2023 | /Minima_Calculations/W03O11H2_intlineal/W03O11H2_intlineal2 W03O11H2_intlineal2 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.84842396; Eh |
Results 28221-28230 of 101944 (Search time: 0.018 seconds).
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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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