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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | partialimine_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | CC-PVTZ | -2208.3301483; Eh | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_35/COOH opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -262.40075212; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_6/i112101 0 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -262.86345449; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_6/COOH opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -262.18765051; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_35/CO2 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -259.12808100; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_6/CO2 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -258.75340619; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_6/CO opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -250.90296296; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_6/slab rh | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -235.89183065; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_35/H_ opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -239.35181311; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_6/H_ opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -239.14572212; eV |
Results 80781-80790 of 104124 (Search time: 0.049 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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