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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Jul-2021	V02O7_0H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-3.13586289; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-nh2_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-250.438037221; Eh
	30-Sep-2021	/Water/TS_water ch3och2ch3-Ts-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1089.45287476; Eh
	30-Sep-2021	/Water/TS_water ch3nhcho-sch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-647.485330680; Eh
	30-Sep-2021	/Water/TS_water ch3nhcho-oh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-285.187755965; Eh
	30-Sep-2021	/Water/EG_LG_water ash2_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-2237.17918899; Eh
	30-Sep-2021	/DCM/TS_DCM ch3cf3-och3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-492.857911745; Eh
	30-Sep-2021	/DCM/TS_DCM ch3cf3-cn-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-470.573333271; Eh
	30-Sep-2021	/DCM/TS_DCM ch3cn-br-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-
	30-Sep-2021	/DCM/TS_DCM ch3cn-f-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-

Results 57491-57500 of 104126 (Search time: 0.034 seconds).