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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/C6F5_Bpin/pOMe_PhI Cu_Phen_pOMePhC6F5_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1854.55848263; Eh
	23-Sep-2022	/C6F5_Bpin/pNMe2_PhI/large_basis_sets pNMe2Ph-C6F5	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1093.7717945; Eh
	23-Sep-2022	/C6F5_Bpin/pOMe_PhI/large_basis_sets pOMePh-C6F5	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1074.3179955; Eh
	23-Sep-2022	/C6F5_Bpin/pOMe_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1854.43712977; Eh
	6-Feb-2025	/MASnI3_I4_mcm OPT	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Geometry optimization	DFT	-	-207.70817259; eV
	30-Jun-2023	Ni-3xN6-Ni-3xN6-4.91_06	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1979.31298077; eV
	23-Sep-2022	/C6F5_Bpin/pOMe_PhI/large_basis_sets Cu_Phen_C6F5_pOMePhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2139.3585014; Eh
	23-Sep-2022	/C6F5_Bpin/pMe_PhI/large_basis_sets Cu_Phen_pMePhC6F5_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2064.1954773; Eh
	23-Sep-2022	/C6F5_Bpin/pNO2_PhI Cu_Phen_pNO2PhC6F5_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1944.53434102; Eh
	23-Sep-2022	/C6F5_Bpin/pF_PhI Cu_Phen_C6F5_pFPhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1839.17927407; Eh

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