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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	/pNMe2_Bpin/PhI Cu_Phen_F_pNMe2PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1488.61246859; Eh
	23-Sep-2022	/pNMe2_Bpin/PhI Cu_Phen_pNMe2Ph_PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1377.76155298; Eh
	23-Sep-2022	/pNMe2_Bpin/PhI Cu_Phen_pNMe2Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1134.66861017; Eh
	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/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
	23-Sep-2022	/pNMe2_Bpin/pMe_PhI/large_basis_sets Cu_Phen_pNMe2PhpMePh_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1701.9056083; Eh
	23-Sep-2022	/pNMe2_Bpin/pMe_PhI/large_basis_sets Cu_Phen_pNMe2Ph_pMePhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1701.8004341; Eh
	23-Sep-2022	/pNMe2_Bpin/pNO2_PhI Cu_Phen_pNMe2Ph_pNO2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1582.26956022; Eh
	23-Sep-2022	/pNMe2_Bpin/pNO2_PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1867.0124216; Eh

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