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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jun-2020 | c00063 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129137.949017; eV | |||
 | 30-Sep-2021 | /Water/ch3-EG_LG_water ch3cn_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -132.799706402; Eh | |||
 | 26-Jun-2020 | c00045 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129138.450091; eV | |||
 | 26-Jun-2020 | c00036 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129138.416226; eV | |||
 | 26-Jun-2020 | c00042 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129138.436348; eV | |||
 | 26-Jun-2020 | c00043 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129138.443215; eV | |||
 | 26-Jun-2020 | c00046 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129138.497054; eV | |||
 | 26-Jun-2020 | c00066 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129138.171431; eV | |||
 | 26-Jun-2020 | c00037 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129138.329483; eV | |||
 | 26-Jun-2020 | c00044 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129138.212128; eV |
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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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