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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_ch3c6h5 ch3c6h5-nch33_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-446.166481797; Eh
	1-Sep-2023	Complex-1j	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-2923.9258426; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3c6h5 ch3c6h5-sch2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-749.223509354; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3c6h5 ch3c6h5-br_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-284.982751326; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cf3 ch3cf3_br_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-391.036909000; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cf3 ch3cf3_cl_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-838.095483117; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3oTs ch3oTs-nh2_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-990.907848724; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3c6h5 ch3c6h5-cf3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-609.472014285; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3c6h5 ch3c6h5-c6h5_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-503.389975898; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3c6h5 ch3c6h5-cl_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-732.043380874; Eh

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