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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/DCM/EG_LG_DCM sch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-438.254322087; Eh
	30-Sep-2021	/DCM/EG_LG_DCM br_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-13.3408831435; Eh
	30-Sep-2021	/DCM/EG_LG_DCM i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-11.5685318550; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3nh2 ch3nh2-cf3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-433.728886491; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3nh2 ch3nh2-och3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-211.166697197; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3nh2 ch3nh2-br_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-109.239326970; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3nh2 ch3nh2-cl_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-556.300249208; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3nh2 ch3nh2-i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-107.473191874; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3nh2 ch3nh2-cn_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-188.882713532; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3nh2 ch3nh2-oh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-171.864427258; Eh

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