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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/pMe_Bpin/pNMe2_PhI pMePh-pNMe2Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-636.620566279; Eh
	23-Sep-2022	/pMe_Bpin/pNMe2_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1417.04866839; Eh
	6-Feb-2025	/MASnI3_I4_mcm HSE06	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-246.05158893; eV
	24-Oct-2022	/Cd rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2.46356303; eV
	26-Feb-2024	ch3nc5h5-oTf-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1249.88939015; Eh
	23-Sep-2022	/pCF3_Bpin/pNO2_PhI/large_basis_sets Cu_Phen_pCF3Ph_pNO2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2070.1860352; Eh
	23-Sep-2022	/pF_Bpin/pNO2_PhI/large_basis_sets Cu_Phen_pFPhpNO2Ph_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1832.4017177; Eh
	23-Sep-2022	/Ph_Bpin/pNO2_PhI/large_basis_sets Cu_Phen_pNO2PhPh_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1733.1315732; Eh
	23-Sep-2022	/pF_Bpin/pNO2_PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1832.2716791; Eh
	23-Sep-2022	/Ph_Bpin/PhI Cu_phen_PhPh_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1243.89672310; Eh

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