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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/Rh_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 | - | -638.23771125; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d2/Ni_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 | - | -637.50315594; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_s1/Cu_sq_C5S2_s1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.47896912; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_s1/Os_sq_C5S2_s1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -640.23449941; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d2/Zn_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 | - | -632.27342567; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d2/Pt_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 | - | -637.98043149; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d2/Pd_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 | - | -635.85240536; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_s1/Ag_sq_C5S2_s1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -632.16762138; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-2CuCO3-1-E-n02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -438.78228977; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-CuHCO3-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -399.68688631; eV |
Results 29421-29430 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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