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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/TS_DCM ch3Ts-nh2-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-990.885090807; Eh
	30-Sep-2021	/DCM/TS_DCM ch3Ts-Ts-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1829.95189214; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3sh ch3sh-och3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-554.011083090; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3sh ch3sh-i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-450.318975577; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cn ch3cn-nch33_6311+Gd-1	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-311+G(D)	-307.331640764; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3sch3 ch3sch3-och3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-593.335662344; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cn ch3cn_cl_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-593.208183314; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3sch3 ch3sch3-i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-489.643708810; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ooh-c6h5-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-422.637413185; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ooh-nch33-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-365.399611664; Eh

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