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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2020	Mossbauer-Fe(Lcyc)(MeCN)2-sextet	Fondevila, Adiran J. De Aguirre	Orca; 4.0.1.2; RELEASE	Single point	DFT	def2-TZVPP; Autoaux; CP(PPP)	-2618.02658114; Eh
	30-Sep-2020	Mossbauer-Fe(Lcyc)-quartet	Fondevila, Adiran J. De Aguirre	Orca; 4.0.1.2; RELEASE	Single point	DFT	def2-TZVPP; Autoaux; CP(PPP)	-2352.34608779; Eh
	30-Sep-2020	Mossbauer-Fe(Lcyc)-sextet	Fondevila, Adiran J. De Aguirre	Orca; 4.0.1.2; RELEASE	Single point	DFT	def2-TZVPP; Autoaux; CP(PPP)	-2352.34463211; Eh
	25-Aug-2020	/Ni_dppf_alkyl/COD G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-312.1423956; Eh
	30-Sep-2020	Fe(Lopen)(MeCN)2-sextet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D) GENECP	-1477.40771264; Eh
	30-Sep-2020	Fe(Lopen)(MeCN)2-quartet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D) GENECP	-1477.39184536; Eh
	30-Sep-2020	Fe(Lopen)(MeCN)2-doublet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D) GENECP	-1477.40562609; Eh
	30-Sep-2020	Mossbauer-Fe(Lopen)(MeCN)2-doublet	Fondevila, Adiran J. De Aguirre	Orca; 4.0.1.2; RELEASE	Single point	DFT	def2-TZVPP; Autoaux; CP(PPP)	-2618.00971448; Eh
	30-Sep-2020	Mossbauer-Fe(Lopen)(MeCN)2-quartet	Fondevila, Adiran J. De Aguirre	Orca; 4.0.1.2; RELEASE	Single point	DFT	def2-TZVPP; Autoaux; CP(PPP)	-2617.99910148; Eh
	30-Sep-2020	Mossbauer-Fe(Lcyc)(MeCN)-sextet	Fondevila, Adiran J. De Aguirre	Orca; 4.0.1.2; RELEASE	Single point	DFT	def2-TZVPP; Autoaux; CP(PPP)	-2485.19411679; Eh

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