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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Mar-2020	/BP86_BS1_optimized_structures gaN_bmodm_PhA	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G(D,P) GEN	-308.384259636; Eh
	22-Mar-2020	/TPSSh_BS1_optimized_structures tpssh_pha_prod1	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RTPSSh	6-31G(D,P) SDDALL GEN	-2742.44963423; Eh
	22-Mar-2020	/TPSSh_BS1_optimized_structures ga_tpssh_dmad	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RTPSSh	6-31G(D,P) GEN	-533.093529205; 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	/M062X_BS1_optimized_structures m062_pha_ts1a	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM062X	6-31G(D,P) SDDALL GEN	-2741.18617562; Eh
	22-Mar-2020	/M062X_BS1_optimized_structures m062_pha	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-31G(D,P) GEN	-308.259205547; Eh
	22-Mar-2020	/M11_BS1_optimized_structures m11_pha_prod1	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	-	6-31G(D,P) SDDALL GEN	-2741.04254326; Eh
	22-Mar-2020	/M11_BS1_optimized_structures ga_m11_dmad	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	-	6-31G(D,P) GEN	-532.811008631; 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

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