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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Oct-2020	2b	Wang, Fei	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3833.95392149; Eh
	7-Oct-2020	2c	Wang, Fei	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-1954.03350363; Eh
	5-Apr-2016	/Chapter_5/B3LYP_STAR_OPT (SCH3)Fe(IV)O(Porph)_HS_B3LYP_star	Saureu, Sergi	TURBOMOLE; 6.6	Geometry optimization Minimum	U-DFT	def2-TZVP	-2764.091092259; Eh
	5-Apr-2016	/Chapter_5/PBE0_OPT (SCH3)Fe(IV)O(Porph)_HS_PBE0	Saureu, Sergi	TURBOMOLE; 6.6	Geometry optimization Minimum	U-DFT	def2-TZVP	-2764.175064147; Eh
	7-Oct-2020	2c_MeCN	Wang, Fei	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2086.83148773; Eh
	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

Results 21-30 of 541 (Search time: 0.0 seconds).