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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Oct-2020	2b	Wang, Fei	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3833.95392149; Eh
	5-Apr-2016	/Chapter_3/PBE0 Fe(phen)3_2+_HS_COSMO_PBE0	Saureu, Sergi	TURBOMOLE; 6.3	Geometry optimization	U-DFT	def2-TZVP	-2976.840105953; Eh
	5-Apr-2016	/Chapter_4/B3LYP_STAR_OPT Fe(pap)2_LS_B3LYP_star	Saureu, Sergi	Orca; 3.0.1; RELEASE	Geometry optimization	DFT	def2-TZVP; def2-TZVP/J	-
	7-Oct-2020	2c	Wang, Fei	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-1954.03350363; Eh
	5-Apr-2016	/Chapter_5/B3LYP_STAR_OPT (SCH3)Fe(IV)O(Porph)_HS_B3LYP_star	Saureu, Sergi	TURBOMOLE; 6.6	Geometry optimization Minimum	U-DFT	def2-TZVP	-2764.091092259; Eh
	5-Apr-2016	/Chapter_5/PBE0_OPT (SCH3)Fe(IV)O(Porph)_HS_PBE0	Saureu, Sergi	TURBOMOLE; 6.6	Geometry optimization Minimum	U-DFT	def2-TZVP	-2764.175064147; Eh
	5-Apr-2016	/Chapter_5/B3LYP_OPT (SCH3)Fe(IV)O(Porph)_HS_B3LYP	Saureu, Sergi	TURBOMOLE; 6.6	Geometry optimization	U-DFT	def2-TZVP	-2764.091091909; Eh
	14-May-2018	/NbL Nb_OH_OOH_L	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-
	5-Apr-2016	/Chapter_4/B3LYP_STAR_OPT Fe(qsal)2_HS_B3LYP_star	Saureu, Sergi	Orca; 3.0.1; RELEASE	Geometry optimization	DFT	def2-TZVP; def2-TZVP/J	-
	5-Apr-2016	/Chapter_4/B3LYP_STAR_OPT Fe(pap)2_IS_B3LYP_star	Saureu, Sergi	Orca; 3.0.1; RELEASE	Geometry optimization	DFT	def2-TZVP; def2-TZVP/J	-

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