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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/Cu_tr_C4P1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.46559125; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P0/Pd_tr_C4P0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.21089617; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1/Pd_tr_C4P1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -630.10510084; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S3/Pt_tr_C5S3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -640.33630590; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S3/Cu_tr_C5S3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -638.44824091; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S3/Au_tr_C5S3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -637.20068307; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S3/Ag_tr_C5S3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -636.62302124; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S3/Au_tr_C5S3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -637.84435985; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1/Ir_tr_C4P1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.64522934; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1/Ru_tr_C4P1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -635.19437881; eV |
Results 51841-51850 of 104124 (Search time: 0.03 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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