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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d2/Co_sq_C5S2_d2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -637.69545646; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d2/Au_sq_C5S2_d2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -632.43162105; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d2/Co_sq_C5S2_d2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -638.32731543; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d2/Cd_sq_C5S2_d2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -630.08608143; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d2/Au_sq_C5S2_d2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -631.78857311; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d2/Ir_sq_C5S2_d2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -638.97434689; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d2/Ag_sq_C5S2_d2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -631.70218774; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-2CuCO3-1-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -439.02239173; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-2CuCO3-1-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -438.64644793; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-2CuCO3-1-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -438.61637576; eV |
Results 29831-29840 of 101953 (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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