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Title	Author(s)	Program	Method(s)	Basis Set	Energy
Fe2O(Cl)2(Lcyc)2-singlet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31+G(D) GENECP	-3419.43427780; Eh
Fe2O(Cl)2(Lcyc)2-triplet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	UB3LYP	6-31+G(D) GENECP	-3419.47172144; Eh
Fe2O(Cl)2(Lcyc)2-quintet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	UB3LYP	6-31+G(D) GENECP	-3419.47978876; Eh
Fe2O(Cl)2(Lcyc)2-septet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	UB3LYP	6-31+G(D) GENECP	-3419.48318104; Eh
Fe2O(Cl)2(Lcyc)2-nonet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	UB3LYP	6-31+G(D) GENECP	-3419.50447170; Eh
Fe2O(Cl)2(Lcyc)2-11e	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	UB3LYP	6-31+G(D) GENECP	-3419.51850736; Eh
Dimer-SCN-singlet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31+G(D) GENECP	-3406.12992422; Eh
Dimer-SCN-triplet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	UB3LYP	6-31+G(D) GENECP	-3406.16191810; Eh
Dimer-SCN-quintet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	UB3LYP	6-31+G(D) GENECP	-3406.15977976; Eh
Dimer-SCN-septet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	UB3LYP	6-31+G(D) GENECP	-3406.18088343; Eh
Dimer-SCN-nonet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	UB3LYP	6-31+G(D) GENECP	-3406.18054914; Eh
fac_6coord_NCS-doublet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	UB3LYP	6-31+G(D) GENECP	-1891.71801581; Eh
Fe(tpena)(NCS)-quartet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	UB3LYP	6-31+G(D) GENECP	-1891.69854993; Eh
fac_6coord_NCS-quartet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	UB3LYP	6-31+G(D) GENECP	-1891.70204980; Eh
Fe(tpena)(NCS)-sextet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	UB3LYP	6-31+G(D) GENECP	-1891.72026188; Eh
fac_6coord_NCS-sextet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	UB3LYP	6-31+G(D) GENECP	-1891.71806614; Eh
fac_6coord_SCN-doublet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	UB3LYP	6-31+G(D) GENECP	-1891.69777483; Eh
fac_6coord_SCN-quartet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	UB3LYP	6-31+G(D) GENECP	-1891.68812898; Eh
fac_6coord_SCN-sextet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	UB3LYP	6-31+G(D) GENECP	-1891.70039811; Eh
Fe(NCS)(SBPy3)-singlet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31+G(D) GENECP	-1663.22004164; Eh
Fe(NCS)(SBPy3)-triplet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	UB3LYP	6-31+G(D) GENECP	-1663.17736270; Eh
Fe(NCS)(SBPy3)-quintet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	UB3LYP	6-31+G(D) GENECP	-1663.21738438; Eh
Fe(Lopen)(MeCN)-doublet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	UB3LYP	6-31+G(D) GENECP	-1344.63949228; Eh
Fe(Lopen)(MeCN)-quartet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	UB3LYP	6-31+G(D) GENECP	-1344.62582785; Eh
Fe(Lopen)(MeCN)-sextet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	UB3LYP	6-31+G(D) GENECP	-1344.64177602; Eh