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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/C6F5_Bpin/mMe_PhI/large_basis_sets Cu_Phen_C6F5_mMePhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2064.1270497; Eh
	23-Sep-2022	/C6F5_Bpin/Bpin_real/large_basis_sets TMTS_C6F5-Bpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2008.5962086; Eh
	23-Sep-2022	/C6F5_Bpin/Bpin_real Cu_phen_F_C6F5-Bpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-2008.06325986; Eh
	23-Sep-2022	/C6F5_Bpin/mMe_PhI/large_basis_sets C6F5Ph-mMePh	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-999.0853054; Eh
	23-Sep-2022	/C6F5_Bpin/Bpin_real TMTS_C6F5-Bpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-2008.04676608; Eh
	23-Sep-2022	/C6F5_Bpin/pCF3_PhI pCF3Ph-C6F5	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-1296.48614875; Eh
	23-Sep-2022	/C6F5_Bpin/pCF3_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-2076.94973387; Eh
	23-Sep-2022	/C6F5_Bpin/Bpin_real C6F5-Bpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-1139.10152530; Eh
	23-Sep-2022	/C6F5_Bpin/Bpin_real F-Bpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-511.200235561; Eh
	25-Jun-2024	/Intermediates/Ni/110 C2H6N2_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-428.00016194; eV

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