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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
5-Nov-2018	c00003	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-208217.661857; eV
5-Nov-2018	c00006	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-208217.682138; eV
12-Feb-2019	sa-OsCd-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-515.44341519; eV
9-Nov-2018	/noDisp/complexes sin-sime3hgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-585.8386814; Eh
9-Nov-2018	/noDisp/complexes sin-sime3auph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-888.2405183; Eh
9-Nov-2018	/noDisp/complexes sin-scnhgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-667.6257913; Eh
9-Nov-2018	/noDisp/complexes sin-pcl3aucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-3238.3937821; Eh
5-Nov-2018	c00008	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-208218.005455; eV
5-Nov-2018	c00010	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-208217.539542; eV
5-Nov-2018	c00009	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-208217.998622; eV

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