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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/C6F5_Bpin/pOMe_PhI/large_basis_sets Cu_Phen_C6F5_pOMePhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2139.3585014; Eh
	23-Sep-2022	/C6F5_Bpin/pMe_PhI/large_basis_sets Cu_Phen_pMePhC6F5_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2064.1954773; Eh
	23-Sep-2022	/C6F5_Bpin/pNO2_PhI Cu_Phen_pNO2PhC6F5_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1944.53434102; Eh
	23-Sep-2022	/C6F5_Bpin/pMe_PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2064.0909733; Eh
	23-Sep-2022	/C6F5_Bpin/mMe_PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2064.0914247; Eh
	23-Sep-2022	/C6F5_Bpin/pF_PhI/large_basis_sets pFPh-C6F5	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1059.0234972; Eh
	23-Sep-2022	/C6F5_Bpin/pNO2_PhI pNO2Ph-C6F5	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-1163.95204780; Eh
	23-Sep-2022	/C6F5_Bpin/pNO2_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1944.41790659; Eh
	23-Sep-2022	/R_PhI pNMe2-PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-377.049577832; Eh
	23-Sep-2022	/C6F5_Bpin/pOMe_PhI/large_basis_sets Cu_Phen_pOMePhC6F5_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2139.4285431; Eh

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