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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Nov-2024	/Reactivity cube75-2-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-481.62773635; eV
	14-Aug-2024	C60CPH-65-La3+-Int	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization Minimum	RM062X	6-31G(D,P) SDD GENECP	-2913.98791070; Eh
	14-Aug-2024	C60CPH-65-La3+-P	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization Minimum	RM062X	6-31G(D,P) SDD GENECP	-2913.97326011; Eh
	14-Aug-2024	C60CPH-66-Gd3+-TS	Cui, Chengxing	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UM062X	6-31G(D,P) SDD GENECP	-3244.22297943; Eh
	14-Aug-2024	C60CPH-65-La3+-TS	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization TS	RM062X	6-31G(D,P) SDD GENECP	-2913.95745891; Eh
	8-Nov-2024	56-TpBrCF3_2Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Ethoxy_Int-I	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4120.94477731; Eh
	8-Nov-2024	58-TpBrCF3_2Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Oxy_Int-I	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4120.94601273; Eh
	8-Nov-2024	57-TpBrCF3_2Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Ethoxy_TS	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4120.92191300; Eh
	8-Nov-2024	59-TpBrCF3_2Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Oxy_TS	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4120.92759526; Eh
	8-Nov-2024	55-TpBr_3Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Oxy_TS	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2174.13776125; Eh

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