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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
26-Feb-2024	nhc_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-209.731250060; Eh
26-Feb-2024	o2-_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-75.2981652749; Eh
26-Feb-2024	s2-_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-398.399287873; Eh
27-Jun-2022	TSo-nh3-gly	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1328.000576; Eh
27-Jun-2022	TSp-tbu-gly	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1429.4827723; Eh
27-Jun-2022	TSm-tbu-gly	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1429.4821316; Eh
27-Jun-2022	I4m-gly2	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1883.2862287; Eh
27-Jun-2022	I4o-gly2	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1883.2880126; Eh
27-Jun-2022	TSm-gly2	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1883.2579143; Eh
26-Feb-2024	h2_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1.17621021094; Eh

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