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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-cf3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-390.934196746; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-cl_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-513.504954180; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-oh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-129.034115501; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-f_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-153.121078924; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-64.6747960270; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-oTs_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-948.215526229; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3f ch3f-sch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-578.052011310; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-nh2_6311+Gdsp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G GENECP*	-109.133310113; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cl ch3cl-br_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-513.499676068; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3f ch3f-i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-151.371900559; Eh

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