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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/Water/TS_water ch3nch33-nch33_6311+Gd-1	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-388.844326311; Eh
	30-Sep-2021	/Water/TS_water ch3cl-f-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-600.180757879; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cn ch3cn-nch33_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-311+G(D)	-307.140907243; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cn ch3cn-sch2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-610.387591114; Eh
	30-Sep-2021	/Water/TS_water ch3cl-cl-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-960.535750606; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3c6h5 ch3c6h5-Ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1166.76546020; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3c6h5 ch3c6h5-sch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-709.897042441; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3c6h5 ch3c6h5-oh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-347.607489959; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3c6h5 ch3c6h5-sh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-670.589312347; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3sch3 ch3sch3-sch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-916.323863456; Eh

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