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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/TS_DCM ch3nch33-och3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-329.547097111; Eh
	30-Sep-2021	/DCM/TS_DCM ch3hcooo-nch33-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-478.788335580; Eh
	30-Sep-2021	/DCM/TS_DCM ch3sch2ch3-OTf-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1479.12327225; Eh
	30-Sep-2021	/DCM/TS_DCM ch3hcooo-f-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-404.268683959; Eh
	30-Sep-2021	/DCM/TS_DCM ch3hcooo-ooh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-455.366575092; Eh
	30-Sep-2021	/DCM/TS_DCM ch3nch33-OTf-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1176.06771495; Eh
	30-Sep-2021	/DCM/TS_DCM ch3hcooo-OTf-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1266.03452791; Eh
	30-Sep-2021	/DCM/TS_DCM ch3br-Ts-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-948.187435015; Eh
	30-Sep-2021	/DCM/TS_DCM ch3f-OTf-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1101.55260691; Eh
	30-Sep-2021	/DCM/TS_DCM ch3i-Ts-ts_6311+Gd_ch2lcl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-946.404173104; Eh

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