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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Mar-2020	/B3LYP_BS1_optimized_structures b3l_pha_ts1x	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D,P) SDDALL GEN	-2742.33476792; Eh
	22-Mar-2020	/B3LYP_BS1_optimized_structures b3l_cluster	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDDALL GEN	-2433.96571676; Eh
	22-Mar-2020	/B3LYP_BS1_optimized_structures b3l_pha	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-308.396601274; Eh
	22-Mar-2020	/B3LYP_BS1_optimized_structures b3l_pha_prod1	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDDALL GEN	-2742.36762849; Eh
	22-Mar-2020	/B3LYP_BS1_optimized_structures ga_b3l_dmad	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-533.073636559; Eh
	22-Mar-2020	/B3LYP_BS1_optimized_structures ga_b3l_dmadprod	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDDALL GEN	-2967.05169175; Eh
	22-Mar-2020	/B3LYP_BS1_optimized_structures ga_b3l_dmadtsa	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D,P) SDDALL GEN	-2967.02551553; Eh
	22-Mar-2020	/M06L_BS1_optimized_structures m06l_cluster	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM06L	6-31G(D,P) SDDALL GEN	-2433.92229604; Eh
	22-Mar-2020	/M06L_BS1_optimized_structures m06l_pha_prod1	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM06L	6-31G(D,P) SDDALL GEN	-2742.30222424; Eh
	22-Mar-2020	/M06L_BS1_optimized_structures m06l_pha_ts1a	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06L	6-31G(D,P) SDDALL GEN	-2742.27443030; Eh

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