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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Mar-2024 | SP_TSA6exo | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1522.4068006; Eh | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S2/Zn_sq_C4S0_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.00293556; eV | |||
 | 7-Mar-2023 | /100/nd/pris/adsorbates on_ce-nh2_h | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -870.27536332; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S2/Co_sq_C4S0_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.32774221; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S2/Cu_sq_C4S0_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.08073430; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S2/Au_sq_C4S0_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.29546106; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S2/Rh_sq_C4S0_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.58992798; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S2/Os_sq_C4S0_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.85746996; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S2/Ir_sq_C4S0_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.84200744; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S0/Ag_sq_C4S1_C5S0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.84680330; eV |
Results 30341-30350 of 101953 (Search time: 0.022 seconds).
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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