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Showing results 21 to 40 of 347 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
22-Mar-2020	/B97D3_BS1_optimized_structures ga_b97d3_tsdmad	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB97D3	6-31G(D,P) SDDALL GEN	-2966.97896887; Eh
28-Apr-2020	BH_act-product	Garcia Melchor, Max	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RwB97XD	SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN	-1915.47989404; Eh
22-Mar-2020	/BP86-D3(BJ)_BS1_optimized_structures ff_cluster	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RBP86	6-31G(D,P) SDDALL GEN	-2434.69739859; Eh
22-Mar-2020	/BP86-D3(BJ)_BS1_optimized_structures ff_pha	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RBP86	6-31G(D,P) GEN	-308.406630848; Eh
22-Mar-2020	/BP86-D3(BJ)_BS1_optimized_structures ff_pha_prod1	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RBP86	6-31G(D,P) SDDALL GEN	-2743.15622923; Eh
22-Mar-2020	/BP86-D3(BJ)_BS1_optimized_structures ff_pha_ts1x	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RBP86	6-31G(D,P) SDDALL GEN	-2743.12556467; Eh
22-Mar-2020	/BP86-D3(BJ)_BS1_optimized_structures ga_bp86db_dmad	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G(D,P) GEN	-533.099160663; 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
22-Mar-2020	/BP86-D3(BJ)_BS1_optimized_structures ga_bp86db_TSdmad	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	6-31G(D,P) SDDALL GEN	-2967.33042789; Eh
22-Mar-2020	/BP86_BS1_optimized_structures ga_bN_bmodm_prod_dmad_r_scbidi_testallafa	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RBP86	6-31G(D,P) SDDALL GEN	-2967.51741705; Eh

Showing results 21 to 40 of 347 < previous next >