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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Oct-2022	/Co sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-14.76887857; eV
	23-Sep-2022	/pNO2Ph_Bpin/pNMe2_PhI/large_basis_sets Cu_Phen_pNO2Ph_pNMe2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G* GEN*	-1867.05542275; Eh
	23-Sep-2022	/pNMe2_Bpin/PhI/large_basis_sets Cu_Phen_F_pNMe2PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1488.9777885; Eh
	23-Sep-2022	/pOMePh_Bpin/PhI/large_basis_sets Cu_Phen_pOMePhPh_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1643.1211667; Eh
	23-Sep-2022	/pOMePh_Bpin/PhI/large_basis_sets Cu_Phen_pOMePh_PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1643.0160254; Eh
	23-Sep-2022	/pOMePh_Bpin/PhI/large_basis_sets Cu_Phen_pOMePh	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1115.4747366; Eh
	23-Sep-2022	/pOMePh_Bpin/pNMe2_PhI pOMePh-pNMe2Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-711.826883473; Eh
	23-Sep-2022	/pOMePh_Bpin/pNMe2_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1492.25474773; Eh
	23-Sep-2022	/pNO2Ph_Bpin/PhI TMTS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1559.11985922; Eh
	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

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