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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Nov-2020	Fe4-SK-OOH2_-7_20	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7076.15912024; Eh
	20-Nov-2020	Fe4-SK-OH2_-5_22	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7000.64039006; Eh
	20-Nov-2020	Fe4-SK-OH_-8_20	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7000.60902594; Eh
	20-Nov-2020	GD2Fe4H2O_5_20	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7001.44567952; Eh
	20-Nov-2020	GD3Fe4OH_7_21freq	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Single point Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7000.88386026; Eh
	20-Nov-2020	Fe4-SK-O_-7_20	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-6999.75496445; Eh
	21-Dec-2018	/Th@C86_ipr11_Th_sites th-c86-ipr11-1	Roser, Morales	ADF; 2017	Geometry optimization Minimum	DFT	TZP	-27.99862821; Eh
	21-Dec-2018	/Th@C86_ipr11_Th_sites th-c86-ipr11-2	Roser, Morales	ADF; 2017	Geometry optimization Minimum	DFT	TZP	-27.96145090; Eh
	20-Nov-2020	Fe4-SK-O-H2O_addTS2-7_20	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7152.63919292; Eh
	20-Nov-2020	GD3largeFe4OH_8_20	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7001.06323877; Eh

Results 111-120 of 2546 (Search time: 0.0 seconds).