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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Oct-2018	Mg_OH1	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft; PAW	-185840.805691; eV
	30-Oct-2018	c1nOH1	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-209123.645978; eV
	30-Oct-2018	Mg_clean	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft; PAW	-184937.756665; eV
	30-Oct-2018	c1nOOH1	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-209991.361630; eV
	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	c1nO1	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-209087.176403; eV
	30-Oct-2018	ZnFe2O3TTInit	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only	Geometry optimization	DFT	-	-835.77975600; eV
	23-Jul-2018	/1butene/Pd/111/1H C4H9NT+H	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-298.53529426; eV
	23-Jul-2018	/1butene/Pd/111/1H C4H9T+H	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-298.57385828; eV

Results 23121-23130 of 103529 (Search time: 0.014 seconds).