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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2023 | /S_carbons/sq_C4S0_C5S2 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -606.73737157; eV | |||
 | 31-Jul-2023 | /S_carbons/sq_C4S0_C5S1 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -610.43073544; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S0_C5S2/Au_tr_C4S0_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -641.20593676; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S1/Ru_tr_C4S1_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.62091043; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S1/Pd_tr_C4S1_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -645.14595914; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S1/Rh_tr_C4S1_C5S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -639.92875679; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S0_C5S2/Cd_tr_C4S0_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -639.56027754; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S1/Os_tr_C4S1_C5S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -640.45411505; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S0_C5S2/Ag_tr_C4S0_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -640.44909137; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_s1/Pd_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 | - | -636.51158610; eV |
Results 28531-28540 of 101953 (Search time: 0.017 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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