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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_P_SACs/M_tr_C4P1/Ag_tr_C4P1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.19014107; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1/Rh_tr_C4P1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -633.51957014; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P2/Ru_tr_C4P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -632.37198773; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1/Cu_tr_C4P1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.85625176; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1/Cd_tr_C4P1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.16927924; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P2/Pd_tr_C4P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.54943314; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S3/Os_tr_C5S3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -644.04582283; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S2/Os_tr_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -649.06892780; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S3/Pt_tr_C5S3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -640.91464674; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S2/Zn_tr_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -641.47716185; eV |
Results 69041-69050 of 104508 (Search time: 0.038 seconds).
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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
- 3932 Copper
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