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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/pNMe2_Bpin/PhI/large_basis_sets TMTS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1488.9516777; Eh
	23-Sep-2022	/pNMe2_Bpin/PhI/large_basis_sets pNMe2Ph-Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-597.466121; Eh
	23-Sep-2022	/pNMe2_Bpin/pNMe2_PhI pNMe2Ph-pNMe2Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-731.276080554; Eh
	23-Sep-2022	/pNMe2_Bpin/pNMe2_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1511.70239283; Eh
	19-Mar-2026	/PTaW P01Ta02W04O22-1H-iso-13	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-9.65345198; Eh
	23-Sep-2022	/pMe_Bpin/pNO2_PhI/large_basis_sets Cu_Phen_pMePhpNO2Ph_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1772.4632365; Eh
	23-Sep-2022	/pMe_Bpin/pNO2_PhI/large_basis_sets Cu_Phen_pMePh_pNO2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1772.3583622; Eh
	23-Sep-2022	/pMe_Bpin/pNO2_PhI Cu_Phen_pMePh_pNO2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1487.61568722; Eh
	23-Sep-2022	/pMe_Bpin/pNO2_PhI/large_basis_sets pMePh-pNO2Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-707.3543532; Eh
	23-Sep-2022	/pMe_Bpin/pNO2_PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1772.3304079; Eh

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