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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-May-2025	9_bmk	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	GENECP	-2988.968059; Eh
20-May-2025	TS7-8_b3lyp	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-2992.96128398; Eh
20-May-2025	TS7-8_m062x	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	GENECP	-2991.5581598; Eh
20-May-2025	TS7-8_bp86	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	GENECP	-2993.1426302; Eh
20-May-2025	TS7-8_m06	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	GENECP	-2991.5018655; Eh
20-May-2025	TS7-8_dplno	Arranz, Isabel	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-2977.14896527; Eh
20-May-2025	TS7-8_bmk	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	GENECP	-2988.9499648; Eh
20-May-2025	E2	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-965.200229591; Eh
20-May-2025	E2_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1579.9164962; Eh
20-May-2025	3	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-354.797518062; Eh

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