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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Sep-2025	/Single-points/HSE-13-111kp/Pristine co-m-zro2	Morales-Vidal, Jordi	vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only	Single point	DFT	-	-2138.66260887; eV
	23-Sep-2022	/pNMe2_Bpin/pNO2_PhI/large_basis_sets Cu_Phen_pNMe2PhpNO2Ph_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1867.1521049; Eh
	23-Sep-2022	/pNMe2_Bpin/pNO2_PhI/large_basis_sets Cu_Phen_pNMe2Ph_pNO2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1867.0412455; 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
	23-Sep-2022	/pNMe2_Bpin/PhI Cu_Phen_pNMe2PhPh_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1377.87863217; 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 TMTS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1488.58498010; Eh
	23-Sep-2022	/pNMe2_Bpin/PhI pNMe2Ph-Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-597.300384984; Eh
	23-Sep-2022	/pNMe2_Bpin/PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1377.72572660; Eh

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