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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-Apr-2016	/Chapter_4/TD-DFT Fe(qsal)2_HS_B3LYP_STAR	Saureu, Sergi	Orca; 3.0.1; RELEASE	Single point	TDDFT	def2-TZVP; def2-TZVP/J	-
	20-Nov-2020	GD2Fe4OH_7_21	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7001.25591227; Eh
	20-Nov-2020	GD2Fe4OH_5_21	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7000.76651337; Eh
	20-Nov-2020	GD2Fe4OH_6_20	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7001.02153919; Eh
	7-Oct-2020	5c_H	Wang, Fei	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2143.36825242; Eh
	7-Oct-2020	5c	Wang, Fei	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2142.85858411; Eh
	7-Oct-2020	4c	Wang, Fei	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2142.73816963; Eh
	7-Oct-2020	3c	Wang, Fei	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-1954.16635197; Eh
	7-Oct-2020	6c	Wang, Fei	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2143.82360605; Eh
	7-Oct-2020	7c	Wang, Fei	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2067.38229194; Eh

Results 91-100 of 2546 (Search time: 0.0 seconds).