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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/PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1739.91052538; Eh
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_168 disp_168	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61119786; eV
	23-Sep-2022	/C6F5_Bpin/pOMe_PhI/large_basis_sets Cu_Phen_pOMePhC6F5_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2139.4285431; Eh
	23-Sep-2022	/C6F5_Bpin/pMe_PhI Cu_Phen_C6F5_pMePhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1779.24845332; Eh
	23-Sep-2022	/C6F5_Bpin/pMe_PhI Cu_Phen_pMePhC6F5_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1779.35094147; Eh
	23-Sep-2022	/C6F5_Bpin/pF_PhI Cu_Phen_pFPhC6F5_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1839.26278292; Eh
	23-Sep-2022	/C6F5_Bpin/pMe_PhI/large_basis_sets pMePh-C6F5	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-999.0855632; Eh
	23-Sep-2022	/C6F5_Bpin/pMe_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1779.23116906; Eh
	23-Sep-2022	/C6F5_Bpin/pF_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1839.14188957; Eh
	23-Sep-2022	/C6F5_Bpin/pF_PhI pFPh-C6F5	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-1058.68085758; Eh

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