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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 ch3ash2-cn-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2369.91349107; Eh
	30-Sep-2021	/Water/TS_water ch3ash2-cf3-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2614.77628234; Eh
	1-Sep-2023	IPhOTFAradical	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	DEF2TZVP	-1055.5007459; Eh
	30-Sep-2021	/Water/TS_water ch3ash2-ooh-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2428.06391953; Eh
	30-Sep-2021	/Water/TS_water ch3ash2-oh-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2352.89903016; Eh
	30-Sep-2021	/Water/TS_water ch3ash2-oTs-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-3172.02923704; Eh
	1-Sep-2023	OTFAanion	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-526.3710256; Eh
	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 ch3sh-och3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-553.973470286; Eh

Results 12121-12130 of 12354 (Search time: 0.009 seconds).