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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_C4S0_C5S2/Os_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 | - | -646.48503308; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S0_C5S2/Cu_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 | - | -641.39374847; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S0/Os_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 | - | -654.93217541; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S3/Fe_sq_C5S3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -633.58348916; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S3/Co_sq_C5S3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -633.15241714; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S3/Cu_sq_C5S3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -629.35263011; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S3/Ag_sq_C5S3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.12936323; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5X0/Ni_sq_C5X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.26498037; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N3/Ir_tr_C4N3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -635.39272997; eV | |||
 | 26-Aug-2024 | geom145_nox_w5_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -705.6399768; Eh |
Results 76951-76960 of 104126 (Search time: 0.045 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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