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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Nov-2020	Co-O-OH2_TS1B-5_2	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3986.09675476; Eh
	20-Nov-2020	Co-OH_-5_1	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3910.37073060; Eh
	20-Nov-2020	Fe-OH_-5_6	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3888.78109162; Eh
	20-Nov-2020	Fe-O_-5_5	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3888.10764665; Eh
	20-Nov-2020	bs1Co4-SK-O-OH2+H2O_TS2-10_11	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UB3LYP	LANL2DZ 6-31G(D,P) 6-31G GENECP	-7238.99736427; Eh
	20-Nov-2020	bs1Fe4-SK-OO_-7_22decoord	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) 6-31G GENECP	-7074.29900807; Eh
	20-Nov-2020	bs1Fe4-SK-OH_-6_20	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) 6-31G GENECP	-6999.52672386; Eh
	20-Nov-2020	bs1Fe4-SK-O_-8_19	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) 6-31G GENECP	-6999.29953312; Eh
	20-Nov-2020	bs1Fe4-SK-O_-7_20	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) 6-31G GENECP	-6999.10250866; Eh
	20-Nov-2020	bs1Fe-O-OH2_TS1B1-5_5	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UB3LYP	LANL2DZ 6-31G(D,P) 6-31G GENECP	-3964.11737706; Eh

Results 241-250 of 2546 (Search time: 0.001 seconds).