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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_C5P2/Au_tr_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -645.92094206; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P2/Ag_tr_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -645.12602516; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P2/Co_tr_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -650.71828625; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P3/Pt_tr_C5P3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -645.19894335; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_d/Cd_sq_C4P1_C5P1_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.86128562; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P2/Ir_tr_C4P1_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.48336652; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P2/Zn_sq_C4P1_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.94340900; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S2/Pd_tr_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -644.43362646; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S3/Co_tr_C5S3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -642.39542111; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S1/Cu_tr_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.17944344; eV |
Results 78721-78730 of 104126 (Search time: 0.048 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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