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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Aug-2020	/Ni_dppf_alkyl/TS_HA_Nidppf2_PhCH2CH2Br G16_SP_BB_Benzene_oss	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	6-311+G(D,P) GENECP	-10911.7337171; Eh
	25-Aug-2020	/Ni_dppf_alkyl/TS_3c_Nidppf_PhCH2CH2Cl G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-5538.3517486; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3oTs ch3oTs-cn_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1027.85358465; Eh
	30-Sep-2020	Mossbauer-Fe(Lopen)(MeCN)-sextet	Fondevila, Adiran J. De Aguirre	Orca; 4.0.1.2; RELEASE	Single point	DFT	def2-TZVPP; Autoaux; CP(PPP)	-2485.20120640; Eh
	30-Sep-2020	Mossbauer-Fe(Lcyc)-doublet	Fondevila, Adiran J. De Aguirre	Orca; 4.0.1.2; RELEASE	Single point	DFT	def2-TZVPP; Autoaux; CP(PPP)	-2352.31477172; Eh
	30-Sep-2020	Mossbauer-Fe(Lcyc)(MeCN)2-doublet	Fondevila, Adiran J. De Aguirre	Orca; 4.0.1.2; RELEASE	Single point	DFT	def2-TZVPP; Autoaux; CP(PPP)	-2618.02818541; Eh
	30-Sep-2020	Mossbauer-Fe(Lcyc)(MeCN)-doublet	Fondevila, Adiran J. De Aguirre	Orca; 4.0.1.2; RELEASE	Single point	DFT	def2-TZVPP; Autoaux; CP(PPP)	-2485.17528699; Eh
	30-Sep-2020	Mossbauer-Fe(Lopen)(MeCN)2-sextet	Fondevila, Adiran J. De Aguirre	Orca; 4.0.1.2; RELEASE	Single point	DFT	def2-TZVPP; Autoaux; CP(PPP)	-2618.00388480; Eh
	30-Sep-2020	Mossbauer-Fe(Lcyc)(MeCN)2-quartet	Fondevila, Adiran J. De Aguirre	Orca; 4.0.1.2; RELEASE	Single point	DFT	def2-TZVPP; Autoaux; CP(PPP)	-2618.02049860; Eh
	30-Sep-2020	Mossbauer-Fe(Lcyc)(MeCN)-quartet	Fondevila, Adiran J. De Aguirre	Orca; 4.0.1.2; RELEASE	Single point	DFT	def2-TZVPP; Autoaux; CP(PPP)	-2485.20112384; Eh

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