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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
27-Jun-2022	ac-gly-o	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-436.8168759; Eh
27-Jun-2022	ac-gly-oh	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-437.2881419; Eh
27-Jun-2022	aco	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-228.7083556; Eh
27-Jun-2022	acoh	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-229.1905467; Eh
27-Jun-2022	arene	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-882.3157067; Eh
2-Aug-2022	B-rot	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-3141.5472129; Eh
2-Aug-2022	C-rot	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-3141.5442061; Eh
2-Aug-2022	cyclooctene_dcm	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-994.1153182; Eh
2-Aug-2022	cyclooctene_I_toluene	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-994.1130551; Eh
2-Aug-2022	ethylene_dcm	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-78.6261029; Eh
2-Aug-2022	ethylene_toluene	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-78.6251228; Eh
2-Aug-2022	F14-I	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-3731.1647776; Eh
2-Aug-2022	F8_I	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-3731.1676482; Eh
27-Jun-2022	I3	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1445.9747354; Eh
27-Jun-2022	I3-	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1445.4611514; Eh
27-Jun-2022	I3-gly2	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1883.3137647; Eh
27-Jun-2022	I3-glyN	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1445.9515083; Eh
27-Jun-2022	I3-glyN-	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1445.4793084; Eh
27-Jun-2022	I3-glyO-	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1445.4565515; Eh
27-Jun-2022	I3-glyOamide	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1445.9580337; Eh

Showing results 1 to 20 of 128 next >