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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-May-2025	Me3SnBr	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-136.576574890; Eh
20-May-2025	Me3PAuBr_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1014.0210427; Eh
20-May-2025	Me3SnBr_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-751.1569695; Eh
20-May-2025	TSoa_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1594.1868312; Eh
20-May-2025	TSoa	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G* SDD GENECP*	-1190.39048952; Eh
20-May-2025	TSre	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G* SDD GENECP*	-1190.38648449; Eh
20-May-2025	E4_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1594.2274785; Eh
20-May-2025	Me3SnBr_dplno	Arranz, Isabel	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-2904.71474497; Eh
20-May-2025	TSoa_dplno	Arranz, Isabel	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-3743.18214533; Eh
20-May-2025	TSre_dplno	Arranz, Isabel	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-3743.18019649; Eh

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