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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Feb-2018	PCo4_S4_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7161.30688443; Eh
	5-Apr-2016	/Chapter_4/B3LYP_STAR_OPT Fe(acpa)2_HS_B3LYP_STAR	Saureu, Sergi	TURBOMOLE; 6.6	Geometry optimization Minimum	U-DFT	def2-TZVP	-2485.798795500; Eh
	22-Oct-2018	V-oxo_1e_distorted_re-opt	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p)	-4815.59945169; Eh
	20-Nov-2020	GD3FeOHFe2FeOH_8_21	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7000.41245890; Eh
	20-Nov-2020	Fe4-SK-O_-6_21	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-6999.51735036; Eh
	16-Feb-2018	VCo4_S3_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7291.89649367; Eh
	16-Feb-2018	VCo4_S2_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7216.08430785; Eh
	20-Nov-2020	GD3bjFeOHFe2FeOH_8_21	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7000.67879620; Eh
	20-Nov-2020	GD3bjFe4OH_7_21	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7001.15039421; Eh
	20-Nov-2020	GD3bjFe4Or_6_21	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7000.24055678; Eh

Results 61-70 of 277 (Search time: 0.001 seconds).