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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_TS_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7162.52404785; Eh
	5-Apr-2016	/Chapter_4/PBE0_OPT Fe(qsal)2_IS_PBE0	Saureu, Sergi	TURBOMOLE; 6.6	Geometry optimization TS	U-DFT	def2-TZVP	-2864.258874143; Eh
	16-Feb-2018	VCo4_TS_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7292.49247852; Eh
	20-Nov-2020	bs1Co-O-OH2_TS1B2-5_2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	LANL2DZ 6-31G(D,P) 6-31G GENECP	-3985.70594238; Eh
	20-Nov-2020	bs1Co-O-OH2_TS2-5_2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	LANL2DZ 6-31G(D,P) 6-31G GENECP	-4062.15306424; Eh
	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	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	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	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

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