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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_ch3och3 ch3och3-sch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Structure	RB3LYP	6-311+G(D)	-
	30-Sep-2021	/Water/adducts_water/add_ch3och3 ch3och3-nhcho_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-
	30-Sep-2021	/Water/TS_water ch3ash2-ash2-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-4514.12132541; Eh
	30-Sep-2021	/Water/TS_water ch3ash2-i-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-2288.48505206; Eh
	30-Sep-2021	/Water/TS_water ch3ash2-cl-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2737.32025294; Eh
	30-Sep-2021	/Water/TS_water ch3ash2-f-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2376.94529926; Eh
	30-Sep-2021	/Water/TS_water ch3och3-och3-ts_6311+Gd180	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-270.299937383; Eh
	30-Sep-2021	/Water/TS_water ch3cn-cl-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-593.121568324; Eh
	30-Sep-2021	/Water/TS_water ch3cn-och3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-248.005697596; Eh
	30-Sep-2021	/Water/TS_water ch3cn-sh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-531.680687876; Eh

Results 59401-59410 of 104126 (Search time: 0.042 seconds).