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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Pt/110 N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	23-Sep-2022	/C6F5_Bpin/pF_PhI/large_basis_sets Cu_Phen_pFPhC6F5_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2124.1336805; Eh
	4-Sep-2023	D3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-908.903100951; Eh
	23-Sep-2022	/mmMePh_Bpin/large_basis_sets Cu_Phen_mmMePh_PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1607.1146722; Eh
	23-Sep-2022	/mmMePh_Bpin/large_basis_sets Cu_Phen_mmMePhPh_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1607.2230119; Eh
	23-Sep-2022	/C6F5_Bpin/pNMe2_PhI pNMe2Ph-C6F5	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-1093.42674497; Eh
	23-Sep-2022	/C6F5_Bpin/PhI TMTS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1850.75929725; Eh
	23-Sep-2022	/C6F5_Bpin/PhI Ph-C6F5	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-959.448434980; Eh
	23-Sep-2022	/C6F5_Bpin/pNMe2_PhI/large_basis_sets Cu_phen_C6F5_pNMe2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2158.8126462; Eh
	23-Sep-2022	/C6F5_Bpin/pNMe2_PhI/large_basis_sets Cu_Phen_pNMe2PhC6F5_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2158.8825299; Eh

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