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Browsing by Author García, Cristina

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
22-Feb-2020	I	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2712.53262043; Eh
22-Feb-2020	I_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-2713.3563686; Eh
22-Feb-2020	II	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3021.99506948; Eh
22-Feb-2020	II_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3022.8816734; Eh
22-Feb-2020	III	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3021.99724445; Eh
22-Feb-2020	III_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3022.8813615; Eh
22-Feb-2020	IV	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3021.98482747; Eh
22-Feb-2020	IV_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3022.8716591; Eh
22-Feb-2020	IV_star	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3021.96753334; Eh
22-Feb-2020	IV_star_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3022.8539781; Eh
22-Feb-2020	IX	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.32105072; Eh
22-Feb-2020	IX_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.2202819; Eh
22-Feb-2020	mesitylene	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-350.235781599; Eh
22-Feb-2020	mesitylene_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-350.3175755; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET 7	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-1877.78424617; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET 7_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1878.1223505; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET I	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1265.63043123; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET I_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1265.8592791; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET V	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1512.54964304; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET V_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1512.8272557; Eh

Showing results 21 to 40 of 398 < previous next >