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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Nov-2020	Fe-O-OH2_TS1B2-5_5	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3964.50559556; Eh
	20-Nov-2020	bs1Fe-OH_-5_6	Besora, Maria	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Structure	UB3LYP	LANL2DZ 6-31G(D,P) 6-31G GENECP	-3888.39010681; Eh
	20-Nov-2020	Co-OH2_-5_4	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3911.03918881; Eh
	20-Nov-2020	Co-O-OH2_TS1B2-5_2	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3986.09758094; Eh
	20-Nov-2020	Co-O_-5_2	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3909.69572417; Eh
	20-Nov-2020	bs1Fe-O-OH2-OH2_TS2-5_5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	LANL2DZ 6-31G(D,P) 6-31G GENECP	-4040.56912036; Eh
	20-Nov-2020	bs1Fe-OH2_-4_6	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	UB3LYP	LANL2DZ 6-31G(D,P) 6-31G GENECP	-3888.83701969; Eh
	20-Nov-2020	Fe-O-OH2_TS1B1-5_5	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3964.50559768; Eh
	20-Nov-2020	Co-O-OH2_TS2-5_2	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-4062.54338266; Eh
	20-Nov-2020	Fe-OH2_-4_6	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3889.23530695; Eh

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