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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 ch3sch3-och3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-593.289266800; Eh
	30-Sep-2021	/Water/TS_water ch3oh-cl-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-576.105976085; Eh
	30-Sep-2021	/Water/TS_water ch3br-br-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-66.4302824803; Eh
	30-Sep-2021	/Water/TS_water ch3cl-och3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-615.412120171; Eh
	30-Sep-2021	/Water/TS_water ch3oh-oh-ts_6311+Gd-1	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-191.738064167; Eh
	27-Jun-2023	SP_A4-Z	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1671.2399893; Eh
	30-Sep-2021	/Water/TS_water ch3och3-oh-ts_6311+Gd180-1	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-230.991784283; Eh
	30-Sep-2021	/Water/TS_water ch3br-sh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-452.039596915; Eh
	30-Sep-2021	/Water/TS_water ch3och3-och3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-270.300034844; 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

Results 6161-6170 of 9943 (Search time: 0.007 seconds).