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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | geom22_w11_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -840.7870345; Eh | |||
| 26-Aug-2024 | geom22_w10_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -764.3493523; Eh | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_s/Cd_sq_C4P1_C5P1_s rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.49497295; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_s/Ru_sq_C4P1_C5P1_s rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.07354705; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P0_C5P2/Co_sq_C4P0_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.07172421; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P0/Ag_sq_C4P1_C5P0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.56050388; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P0/Ag_sq_C4P1_C5P0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.67040059; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1/Ru_tr_C4S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -633.54123039; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S2/Ir_tr_C4S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.67812163; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P3/Pt_sq_C5P3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -635.90096992; eV |
Results 81051-81060 of 104124 (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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