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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Mar-2020	/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_clusteracacpy	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RPBE1PBE	6-31G(D,P) SDDALL GEN	-2024.33855513; Eh
	22-Mar-2020	/TPSSh_BS1_optimized_structures tpssh_cluster	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RTPSSh	6-31G(D,P) SDDALL GEN	-2434.01233749; Eh
	22-Mar-2020	/TPSSh_BS1_optimized_structures tpssh_pha_ts1	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RTPSSh	6-31G(D,P) SDDALL GEN	-2742.41669696; 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 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	/M06_BS1_optimized_structures ga_m06_dmadprodr	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G(D,P) SDDALL GEN	-2965.91065349; Eh
	22-Mar-2020	/M062X_BS1_optimized_structures m062_cluster	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-31G(D,P) SDDALL GEN	-2432.93926043; Eh
	22-Mar-2020	/M06HF_BS1_optimized_structures hfga_m06_dmadprodrf	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RM06HF	6-31G(D,P) SDDALL GEN	-2965.76681385; Eh
	22-Mar-2020	/M06HF_BS1_optimized_structures hfga_m06_dmadts	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06HF	6-31G(D,P) SDDALL GEN	-2965.70186498; Eh
	22-Mar-2020	/BP86-D3(BJ)_BS1_optimized_structures ga_bp86db_dmadprodr	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDDALL GEN	-2967.36176059; Eh

Results 41-50 of 129 (Search time: 0.001 seconds).