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Showing results 21 to 40 of 129 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
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
22-Mar-2020	/BP86_BS1_optimized_structures ga_N_dmad	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G(D,P) GEN	-533.080762858; Eh
22-Mar-2020	/BP86_BS1_optimized_structures gabN_bmodm_reacp8	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G(D,P) SDDALL GEN	-2434.44018455; Eh
22-Mar-2020	/BP86_BS1_optimized_structures gabN_bmodm_ts1_phA1	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RBP86	6-31G(D,P) SDDALL GEN	-2742.81108493; Eh
22-Mar-2020	/BP86_BS1_optimized_structures gabN_bmodm_ts1_phA1_prodr	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G(D,P) SDDALL GEN	-2742.83938082; Eh
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	/M062X_BS1_optimized_structures ga_m062x_dmad	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-31G(D,P) GEN	-532.859368161; Eh
22-Mar-2020	/M062X_BS1_optimized_structures ga_m062x_dmadprod	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-31G(D,P) SDDALL GEN	-2965.84133836; Eh
22-Mar-2020	/M062X_BS1_optimized_structures ga_m062x_dmadtsarr	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM062X	6-31G(D,P) SDDALL GEN	-2965.80086548; 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	/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	/M062X_BS1_optimized_structures m062_pha_prod1f	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RM062X	6-31G(D,P) SDDALL GEN	-2741.22989676; Eh

Showing results 21 to 40 of 129 < previous next >