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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-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	/PBE1PBE_BS1_optimized_structures fp_pha_prod1	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	6-31G(D,P) SDDALL GEN	-2740.51909278; Eh
	22-Mar-2020	/PBE1PBE_BS1_optimized_structures ga_p0_dmadtsa	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	6-31G(D,P) SDDALL GEN	-2964.95140791; Eh
	22-Mar-2020	/PBE1PBE_BS1_optimized_structures ga_p0_dmad	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	6-31G(D,P) GEN	-532.484673540; Eh
	22-Mar-2020	/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_adc_tsr	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RPBE1PBE	6-31G(D,P) SDDALL GEN	-2478.33155924; Eh
	22-Mar-2020	/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_btdrealr	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	6-31G(D,P) GEN	-306.037536599; Eh
	22-Mar-2020	/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_fpha	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RPBE1PBE	6-31G(D,P) GEN	-407.171118880; Eh
	22-Mar-2020	/TPSS_BS1_optimized_structures tpss_pha_prod1	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RTPSSTPSS	6-31G(D,P) SDDALL GEN	-2742.63122344; Eh
	22-Mar-2020	/TPSS_BS1_optimized_structures tpss_pha_ts1	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RTPSSTPSS	6-31G(D,P) SDDALL GEN	-2742.60334201; Eh
	22-Mar-2020	/M06_BS1_optimized_structures m06_pha_ts1a	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06	6-31G(D,P) SDDALL GEN	-2741.23843178; Eh

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