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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-Jul-2018	/Cr2Fe/230 CASSCF_14_13_S=2	Spivak, Mariano	Molcas; 8.0	Single point	CASSCF	-	-
22-Oct-2018	V-oxo_1e_distorted_re-opt	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p)	-4815.59945169; Eh
25-Jun-2018	V-oxo_1e_distorted	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	UB3LYP	lanl2dz; 6-31g(d,p)	-4815.59944698; Eh
25-Jun-2018	V-thf_singlet	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	lanl2dz; 6-31g(d,p)	-4972.67104524; Eh
25-Sep-2018	/U@(17418)C76 U@C76_triplet_opt	Roser, Morales	ADF; 2013; 01	Geometry optimization	DFT	TZP	-25.08741306; Eh
5-Apr-2016	/Chapter_3/PBE0 Fe(phen)3_2+_IS_COSMO_PBE0	Saureu, Sergi	TURBOMOLE; 6.3	Geometry optimization	U-DFT	def2-TZVP	-2976.817071189; Eh
5-Apr-2016	/Chapter_3/PBE0 Fe(phen)3_2+_IS_PBE0	Saureu, Sergi	TURBOMOLE; 6.3	Geometry optimization	U-DFT	def2-TZVP	-2976.624648554; Eh
23-Apr-2018	/ADF17_calculations/Opt Siv_opt	Roser, Morales	ADF; 2017	Geometry optimization	DFT	TZP	-26.40932319; Eh
20-Jul-2018	/Cr2Fe/Exp CASSCF_14_13_S=2	Spivak, Mariano	Molcas; 8.0	Single point	CASSCF	-	-
20-Jul-2018	/Cr2Fe/Exp seward	Spivak, Mariano	Molcas; 8.0	Single point	-	-	-

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