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Browsing by Author García, Cristina

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Showing results 41 to 60 of 398 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
23-Mar-2020	/Paper/Outputs_Inputs_CGET/1_NO2 1_NO2	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-680.345805757; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/1_NO2 1_NO2_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-680.5327415; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/1a 1a	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-475.921462222; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/1a 1a_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-476.0436314; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/1ae 1ae	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-769.935997240; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/1ae 1ae_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-770.0636512; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/1ai 1ai	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-452.640022686; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/1ai 1ai_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-452.7611903; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/1j 1j	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-436.615062001; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/1j 1j_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-436.7298145; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/1p 1p	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-515.229749727; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/1p 1p_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-515.3594521; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/1q 1q	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-812.865797178; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/1q 1q_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-813.0963155; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/1r 1r	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-575.125231862; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/1r 1r_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-575.282394; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/1s 1s	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-935.494507564; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/1s 1s_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-935.6478634; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/1t 1t	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-488.493904310; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/1t 1t_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-488.616498; Eh

Showing results 41 to 60 of 398 < previous next >