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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	/Water/adducts_water/add_ch3f ch3f-f_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-239.820114768; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cl ch3cl-f_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-600.173304256; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3f ch3f-oh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-215.762918501; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3och3 ch3och3-nch33_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-329.607185965; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3och3 ch3och3-och2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-309.679190041; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3och3 ch3och3-cl_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-615.484053688; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3och3 ch3och3-i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-166.657008156; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3och3 ch3och3-oh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-231.048186654; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3och3 ch3och3-f_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-255.105537344; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3och3 ch3och3-sch2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Structure	RB3LYP	6-311+G(D)	-

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