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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2026	/PTaW P00Ta02W01O10-2H-iso-2	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.61028032; Eh
	23-Sep-2022	/pCF3_Bpin/pNMe2_PhI/large_basis_sets Cu_Phen_pCF3PhpNMe2Ph_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1999.7322279; Eh
	23-Sep-2022	/pCF3_Bpin/pNMe2_PhI/large_basis_sets Cu_Phen_pCF3Ph_pNMe2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1999.6343199; Eh
	23-Sep-2022	/pCF3_Bpin/pNMe2_PhI/large_basis_sets pCF3Ph-pNMe2Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-934.6221922; Eh
	23-Sep-2022	/pCF3_Bpin/pNMe2_PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1999.5949851; Eh
	23-Sep-2022	/pF_Bpin/PhI/large_basis_sets TMTS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1454.2088471; Eh
	23-Sep-2022	/mmMePh_Bpin TMTS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1433.24959621; Eh
	23-Sep-2022	/mmMePh_Bpin mmMe-Bpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-564.326817595; Eh
	23-Sep-2022	/mmMePh_Bpin OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1322.39274846; Eh
	23-Sep-2022	/mmMePh_Bpin mmMePh-Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-541.964274124; Eh

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