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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_tr_C4S1_C5S0/Au_tr_C4S1_C5S0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.06312304; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S0/Pt_tr_C4S1_C5S0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -652.68199364; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S0/Ni_tr_C4S1_C5S0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -649.91397343; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S0/Ni_tr_C4S1_C5S0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.63089568; eV | |||
 | 11-Nov-2022 | /Reaction_pathways Cu80O22H1Cl1-02-COCHO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -457.61226229; eV | |||
 | 11-Nov-2022 | /Reaction_pathways Cu80O20Cl2-04-CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -425.17684675; eV | |||
 | 16-Feb-2023 | /M_S_din6_as_c4_3456/Ru_S_din6_as_c4_3456 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.20073460; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c4_3456/Rh_S_din6_as_c4_3456 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.45657139; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c4_6124/Co_S_din6_as_c4_6124 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.09890958; eV | |||
 | 11-Nov-2022 | /Reaction_pathways Cu111_Cl-COCHO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -166.65388188; eV |
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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
- 3954 Copper
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