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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-May-2025	TS8-9_bp86	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	GENECP	-2993.1388597; Eh
20-May-2025	TS8-9_dplno	Arranz, Isabel	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-2977.10753003; Eh
20-May-2025	TS8-9_bmk	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	GENECP	-2988.935394; Eh
20-May-2025	E4	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-1190.42053593; Eh
20-May-2025	3_m062x_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	GENECP	-565.5783137; Eh
20-May-2025	E2_gas_b3lyp_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-3737.17489762; Eh
20-May-2025	E2_gas_m062x_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	GENECP	-3736.5641576; Eh
20-May-2025	E2_gas_m06hf_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06HF	GENECP	-3736.6254737; Eh
20-May-2025	E2_gas_bp86_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	GENECP	-3737.5638706; Eh
20-May-2025	E2_gas_m06_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	GENECP	-3736.5687337; Eh

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