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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Mar-2021	1intII_cS_SVP	Schön, Florian	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RTPSSh	DEF2SVP	-
16-Mar-2021	1tsI_cS_SVP	Schön, Florian	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RTPSSh	DEF2SVP	-
28-Apr-2020	2	Garcia Melchor, Max	Gaussian; 09; AM64L-G09RevA.02	Geometry optimization Minimum	RwB97XD	SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN	-1915.55268078; Eh
16-Mar-2021	3intI_T_SVP	Schön, Florian	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UTPSSh	DEF2SVP	-
16-Mar-2021	3intI_T_TZVP	Schön, Florian	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UTPSSh	DEF2TZVP	-
16-Mar-2021	3intII_T_SVP	Schön, Florian	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UTPSSh	DEF2SVP	-
16-Mar-2021	3tsI_T_SVP	Schön, Florian	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UTPSSh	DEF2SVP	-
16-Mar-2021	3tsII_T_SVP	Schön, Florian	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UTPSSh	DEF2SVP	-
24-Jun-2019	Acetaldehyde	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G* GEN*	-153.745493102; Eh
24-Jun-2019	Aniline	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G* GEN*	-287.406606469; Eh
22-Mar-2020	/B3LYP-D3(BJ)_BS1_optimized_structures b3l_cluster	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDDALL GEN	-2434.21765482; Eh
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	/B3LYP-D3(BJ)_BS1_optimized_structures b3l_pha_prod1	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDDALL GEN	-2742.67800256; 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
22-Mar-2020	/B3LYP-D3(BJ)_BS1_optimized_structures ga_b3ldb_dmad	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-533.094072942; Eh
22-Mar-2020	/B3LYP-D3(BJ)_BS1_optimized_structures ga_b3ldb_dmadprodr	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDDALL GEN	-2967.36173574; Eh
22-Mar-2020	/B3LYP-D3(BJ)_BS1_optimized_structures ga_b3ldb_dmadtsa	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	6-31G(D,P) SDDALL GEN	-2967.33040470; Eh
22-Mar-2020	/B3LYP_BS1_optimized_structures b3l_cluster	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDDALL GEN	-2433.96571676; 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	/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

Showing results 1 to 20 of 347 next >