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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-May-2025	A3_Me_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-972.7222587; Eh
20-May-2025	IAuPMe3	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-608.435193376; Eh
20-May-2025	IAuPPh3_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1468.3371936; Eh
20-May-2025	TSA2_Me_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-972.6811212; Eh
20-May-2025	TSA2_Me	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G* SDD GENECP*	-688.195335890; Eh
20-May-2025	IAuPMe3_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-892.9099746; Eh
20-May-2025	CH3I	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-51.3347830573; Eh
20-May-2025	CH3CH3_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-79.8680114; Eh
20-May-2025	CH3I_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-335.7389652; Eh
20-May-2025	CH3I_dplno	Arranz, Isabel	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-336.28753423; Eh

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