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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2020 | Au111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | -12.43767209; eV | |||
 | 30-Oct-2018 | a1_clean | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Single point | pbe | Ultrasoft | -196888.835360; 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 | |||
 | 26-Jun-2020 | c5 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Single point | PBE | Ultrasoft | -193695.720482; eV |
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