Item hits:
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | c00001 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | PBE | Ultrasoft | -129138.535118; eV | ||
 | c4_Fe_O1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | PBE | Ultrasoft | -194128.485837; eV | ||
 | c4_Fe_OH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | PBE | Ultrasoft | -194147.306619; eV | ||
 | c4_Fe_OOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | PBE | Ultrasoft | -194582.171917; eV | ||
 | c4_Ni_O1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | PBE | Ultrasoft | -194128.629241; eV | ||
 | c4_Ni_OH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | PBE | Ultrasoft | -194146.891591; eV | ||
 | c4_Ni_OOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | PBE | Ultrasoft | -194582.474696; eV | ||
 | c4_Zn_O1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | PBE | Ultrasoft | -194129.121031; eV | ||
 | c4_Zn_OH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | PBE | Ultrasoft | -194147.702101; eV | ||
 | c4_Zn_OOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | PBE | Ultrasoft | -194581.595059; eV | ||
 | c5 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | PBE | Ultrasoft | -193695.720482; eV | ||
 | c5_Fe_O1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | PBE | Ultrasoft | -194129.006029; eV | ||
 | c5_Fe_OH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | PBE | Ultrasoft | -194147.001359; eV | ||
 | c5_Fe_OOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | PBE | Ultrasoft | -194582.347824; eV | ||
 | c5_Ni_O1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | PBE | Ultrasoft | -194129.738646; eV | ||
 | c5_Ni_OH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | PBE | Ultrasoft | -194146.917559; eV | ||
 | c5_Ni_OOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | PBE | Ultrasoft | -194582.389241; eV | ||
 | c5_O_H1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | PBE | Ultrasoft | -193713.100297; eV | ||
 | c5_O_H2_in2 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | PBE | Ultrasoft | -193730.504782; eV | ||
 | c5_O_OH1_in2 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | PBE | Ultrasoft | -194147.468400; eV | ||
 | c5-Ovac_in2 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | PBE | Ultrasoft | -193261.759551; eV | ||
 | c5_Zn_O1_in2 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | PBE | Ultrasoft | -194129.154027; eV | ||
 | c5_Zn_OH1_in2 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | PBE | Ultrasoft | -194147.700140; eV | ||
 | c5_Zn_OOH1_in2 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | PBE | Ultrasoft | -194581.585151; eV | ||
 | c00041_out1_001_1_in2 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | PBE | Ultrasoft | -193693.818524; eV |
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