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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	1a	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-697.981886190; Eh
22-Feb-2020	1a_ax	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-697.979799219; Eh
22-Feb-2020	1a_ax_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-698.1454749; Eh
22-Feb-2020	1a_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-698.1478887; Eh
22-Feb-2020	2a	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-388.521858827; Eh
22-Feb-2020	2a_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-388.6199957; Eh
22-Feb-2020	4	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-620.575263942; Eh
22-Feb-2020	4_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-620.7222223; Eh
22-Feb-2020	A	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3720.01333334; Eh
22-Feb-2020	A_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3721.0549499; Eh
22-Feb-2020	B	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3101.08521231; Eh
22-Feb-2020	B_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3102.0009228; Eh
22-Feb-2020	cis_3a	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-736.311098795; Eh
22-Feb-2020	cis_3a_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-736.4879749; Eh
22-Feb-2020	cis_5	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-582.459850766; Eh
22-Feb-2020	cis_5_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-582.5945572; Eh
22-Feb-2020	cis_6	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-657.463720412; Eh
22-Feb-2020	cis_6_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-657.6206973; Eh
22-Feb-2020	cyclohexene	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-234.674884502; Eh
22-Feb-2020	cyclohexene_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-234.7305323; Eh

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