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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/TS_water ch3nch33-nch33-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-388.803155920; Eh
	30-Sep-2021	/Water/TS_water ch3nch33-nch33_6311+Gd-1	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-388.844326311; Eh
	30-Sep-2021	/Water/TS_water ch3nch33-cl-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-674.665729337; Eh
	30-Sep-2021	/Water/TS_water ch3nch33-och3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-329.552018446; Eh
	30-Sep-2021	/Water/TS_water ch3nch33-oh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-290.243856970; Eh
	1-Sep-2023	HFIP	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-789.8693212; Eh
	30-Sep-2021	/Water/TS_water ch3och2ch3-och2ch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-348.957295948; Eh
	30-Sep-2021	/Water/TS_water ch3sch3-och2ch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-632.617997146; Eh
	1-Sep-2023	CF3radical	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	DEF2TZVP	-337.5905399; Eh
	30-Sep-2021	/Water/TS_water ch3br-och2ch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-207.688803871; Eh

Results 12051-12060 of 12354 (Search time: 0.009 seconds).