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Showing results 43993 to 44012 of 62999 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
23-Mar-2020	/Paper/Outputs_Inputs_CGET/3a_Ph 3a-Ph	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-783.025470684; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/3a_Ph 3a-Ph_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-783.2161362; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/3a_TES 3a_TES	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-1078.59447431; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/3a_TES 3a_TES_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1078.8063135; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/3j 3j	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-1157.19816694; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/3j 3j_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1157.4241291; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/AcOH AcOH	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-229.024496662; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/AcOH AcOH_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-229.0957745; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/AgBr AgBr	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	LANL2DZ GENECP	-159.009407267; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/AgBr AgBr_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-159.0126885; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/AgCl AgCl	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-606.003493478; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/AgCl AgCl_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-606.0414726; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/AgI AgI	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	LANL2DZ GENECP	-157.233292641; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/AgI AgI_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-157.2362653; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/AgOAc AgOAc	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-374.204717711; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/AgOAc AgOAc_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-374.2797006; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/ICp_star ICp_star	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1462.21288893; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/ICp_star ICp_star_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1462.4768822; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/II II	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1007.19510544; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/II II_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1007.4293748; Eh

Showing results 43993 to 44012 of 62999 < previous next >