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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Sep-2023	CO2	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-188.5862405; Eh
	30-Sep-2021	/Water/TS_water ch3c6h5-f-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-371.531549901; Eh
	1-Sep-2023	OTFAradical	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	DEF2TZVP	-526.13691; Eh
	30-Sep-2021	/Water/TS_water ch3c6h5-cl-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-731.899495169; Eh
	30-Sep-2021	/Water/TS_water ch3ash2-c6h5-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2508.70203289; Eh
	7-Jul-2020	NTs_trip	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G GENECP*	-874.183417106; Eh
	7-Jul-2020	NTs	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GENECP*	-874.159159797; Eh
	7-Jul-2020	P1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GENECP*	-1222.03856755; Eh
	7-Jul-2020	HI1ct	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-9867.38211325; Eh
	7-Jul-2020	P3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GENECP*	-1222.04855705; Eh

Results 12061-12070 of 12354 (Search time: 0.01 seconds).