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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Oct-2018 | Mg_O1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft; PAW | -185804.079045; eV | ||||
30-Oct-2018 | c00001 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -208218.943426; eV | ||||
30-Oct-2018 | MgnOOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft; PAW | -186709.120379; eV | ||||
30-Oct-2018 | MgnOH1 | Chuong Nguyën, Huu | QuantumEspresso; | Single point | pbe | Ultrasoft; PAW | -185842.017451; eV | ||||
30-Oct-2018 | MgnO1 | Chuong Nguyën, Huu | QuantumEspresso; | Single point | pbe | Ultrasoft; PAW | -185805.781007; eV | ||||
31-Oct-2018 | Ni12 | Chuong Nguyën, Huu | QuantumEspresso; | Single point | pbe | Ultrasoft | -201779.008566; eV | ||||
31-Oct-2018 | Ni11 | Chuong Nguyën, Huu | QuantumEspresso; | Single point | pbe | Ultrasoft | -201778.736391; eV | ||||
31-Oct-2018 | Ni13 | Chuong Nguyën, Huu | QuantumEspresso; | Single point | pbe | Ultrasoft | -201777.948379; eV | ||||
31-Oct-2018 | Ni14 | Chuong Nguyën, Huu | QuantumEspresso; | Single point | pbe | Ultrasoft | -201777.761030; eV | ||||
31-Oct-2018 | Ni15 | Chuong Nguyën, Huu | QuantumEspresso; | Single point | pbe | Ultrasoft | -201777.833220; eV |
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- 57 Photophysics
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