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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Sep-2022 | /Cationic_system/SP TS34-+-SP | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** GENECP | -3003.3881964; Eh | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S4/Os_sq_C5S4 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -629.09612552; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S4/Pd_sq_C5S4 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.36074765; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S4/Ni_sq_C5S4 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.17084095; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S4/Os_sq_C5S4 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.65270447; eV | |||
 | 4-Aug-2022 | /Sampling Au-2O-surfvac-2ce3-pos_28_31-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -848.27465956; eV | |||
 | 4-Aug-2022 | /Sampling Au-2O-surfvac-1ce3-pos_29-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -848.10277830; eV | |||
 | 16-Sep-2022 | /Cationic_system/SP TS45-+-t-SP | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311++G** GENECP | -3070.0391842; Eh | |||
 | 16-Sep-2022 | /Cationic_system/SP TS45-+-s-SP | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** GENECP | -3070.0308368; Eh | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S4/Fe_sq_C5S4 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.86655049; eV |
Results 21671-21680 of 101953 (Search time: 0.014 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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