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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 ch3c6h5-OTf-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1233.29548906; Eh
	30-Sep-2021	/Water/TS_water ch3och2ch3-OTf-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1156.13921288; Eh
	30-Sep-2021	/Water/TS_water ch3nh2-cf3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-433.650882859; Eh
	30-Sep-2021	/Water/TS_water ch3nh2-cn-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-188.784918190; Eh
	30-Sep-2021	/Water/TS_water ch3nh2-f-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-195.819635191; Eh
	1-Sep-2023	A1-1a	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	DEF2TZVP	-1982.8698276; Eh
	3-Oct-2019	dmf_set_Brpdpph3cis	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3735.76304263; Eh
	3-Oct-2019	thf_set_Brpdpf3cis	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3340.38760443; Eh
	3-Oct-2019	thf_set_Ph	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) GEN	-231.577292873; Eh
	3-Oct-2019	thf_set_Brpdph3trans	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3042.54566276; Eh

Results 12001-12010 of 12354 (Search time: 0.008 seconds).