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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/Pd/100 C2H6N2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-294.89970453; eV
	30-Sep-2021	/DCM/TS_DCM ch3i-br-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-64.6477079613; Eh
	30-Sep-2020	Fe2O(Cl)2(Lcyc)2-triplet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D) GENECP	-3419.47172144; Eh
	30-Sep-2020	Fe2O(Cl)2(Lcyc)2-singlet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D) GENECP	-3419.43427780; Eh
	9-Oct-2020	Ni1-In2O3-i25	García Muelas, Rodrigo	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1136.81882352; eV
	9-Oct-2020	Ni1-In2O3-i01	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1099.20490578; eV
	9-Oct-2020	Ni1-In2O3-i04	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1091.69517563; eV
	30-Sep-2021	/DCM/TS_DCM ch3sch2ch3-br-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-530.680442836; Eh
	30-Sep-2020	Fe2O(Cl)2(Lcyc)2-quintet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D) GENECP	-3419.47978876; Eh
	30-Sep-2020	Fe2O(Cl)2(Lcyc)2-septet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D) GENECP	-3419.48318104; Eh

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