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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/pOMePh_Bpin/pNMe2_PhI/large_basis_sets Cu_Phen_pOMePhpNMe2Ph_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1777.1375057; Eh
	23-Sep-2022	/pNO2Ph_Bpin/PhI Cu_Phen_pNO2PhPh_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1448.40714624; Eh
	23-Sep-2022	/pNO2Ph_Bpin/PhI Cu_Phen_pNO2Ph_PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1448.29955231; Eh
	23-Sep-2022	/pOMePh_Bpin/pNMe2_PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1776.996644; Eh
	24-Oct-2022	/Cr rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-19.88447130; eV
	24-Oct-2022	/Cu rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-16.94505165; eV
	24-Oct-2022	/Cr dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-19.91156049; eV
	24-Oct-2022	/Cr sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-19.88039115; eV
	23-Sep-2022	/pNO2Ph_Bpin/pNMe2_PhI/large_basis_sets Cu_Phen_pNO2PhpNMe2Ph_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G* GEN*	-1867.15363676; Eh
	23-Sep-2022	/pNO2Ph_Bpin/pNMe2_PhI/large_basis_sets pNO2Ph-pNMe2Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G* GEN*	-802.041349506; Eh

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