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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
22-Mar-2020	/B3LYP-D3(BJ)_BS1_optimized_structures b3l_cluster	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDDALL GEN	-2434.21765482; Eh
22-Mar-2020	/B3LYP-D3(BJ)_BS1_optimized_structures b3l_pha	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-308.421122835; Eh
22-Mar-2020	/B3LYP-D3(BJ)_BS1_optimized_structures b3l_pha_prod1	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDDALL GEN	-2742.67800256; Eh
22-Mar-2020	/B3LYP-D3(BJ)_BS1_optimized_structures b3l_pha_ts1x	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	6-31G(D,P) SDDALL GEN	-2742.64218411; Eh
22-Mar-2020	/B3LYP-D3(BJ)_BS1_optimized_structures ga_b3ldb_dmad	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-533.094072942; Eh
22-Mar-2020	/B3LYP-D3(BJ)_BS1_optimized_structures ga_b3ldb_dmadprodr	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDDALL GEN	-2967.36173574; Eh
22-Mar-2020	/B3LYP-D3(BJ)_BS1_optimized_structures ga_b3ldb_dmadtsa	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	6-31G(D,P) SDDALL GEN	-2967.33040470; 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 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 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	/B97D3_BS1_optimized_structures b97d3_cluster	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB97D3	6-31G(D,P) SDDALL GEN	-2434.20214916; Eh
22-Mar-2020	/B97D3_BS1_optimized_structures b97d3_pha	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB97D3	6-31G(D,P) GEN	-308.186195910; Eh
22-Mar-2020	/B97D3_BS1_optimized_structures b97d3_pha_prod1	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB97D3	6-31G(D,P) SDDALL GEN	-2742.42558918; Eh
22-Mar-2020	/B97D3_BS1_optimized_structures b97d3_pha_ts1ai19r	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB97D3	6-31G(D,P) SDDALL GEN	-2742.39912269; Eh
22-Mar-2020	/B97D3_BS1_optimized_structures ga_b97d3_dmad	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G(D,P) GEN	-532.754837393; Eh
22-Mar-2020	/B97D3_BS1_optimized_structures ga_b97d3_proddmad	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB97D3	6-31G(D,P) SDDALL GEN	-2967.00183373; Eh

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