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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jun-2020 | c00052 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129138.375634; eV | |||
 | 26-Jun-2020 | c00062 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129138.309492; eV | |||
 | 26-Jun-2020 | c00039 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129137.820839; eV | |||
 | 29-Oct-2019 | bromide | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G(D,P) | -2575.60499591; Eh | |||
 | 29-Oct-2019 | co2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G(D,P) | -188.536756131; Eh | |||
 | 26-Jun-2020 | c00025 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129136.439124; eV | |||
 | 26-Jun-2020 | c00028 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129138.436281; eV | |||
 | 26-Jun-2020 | c00065 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129138.390614; eV | |||
 | 26-Jun-2020 | c00026 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129138.460496; eV | |||
 | 26-Jun-2020 | c00029 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129138.424435; 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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