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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/Ph_Bpin/PhI Cu_phen_Ph_PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1243.78756640; Eh
	23-Sep-2022	/Ph_Bpin/PhI Cu_phen_Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1000.69441070; Eh
	30-Jun-2023	Ni-3xN6-Ni-3xN6-5.11_07	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1979.35088072; eV
	23-Sep-2022	/pF_Bpin/pNMe2_PhI/large_basis_sets Cu_Phen_pFPh_pNMe2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1761.7465788; Eh
	23-Sep-2022	/pCF3_Bpin/pNO2_PhI/large_basis_sets pCF3Ph-pNO2Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1005.1773883; Eh
	23-Sep-2022	/Ph_Bpin/PhI/large_basis_sets Cu_phen_PhPh_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1528.5561707; Eh
	23-Sep-2022	/Ph_Bpin/PhI/large_basis_sets Cu_Phen_Ph_PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1528.4542007; Eh
	23-Sep-2022	/Ph_Bpin/PhI/large_basis_sets OATS_PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1528.4207522; Eh
	23-Sep-2022	/mmMePh_Bpin Cu_Phen_mmMePh	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1079.33424572; Eh
	23-Sep-2022	/Ph_Bpin/pNMe2_PhI pNMe2Ph-Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-597.300367982; Eh

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