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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-Apr-2016	/Chapter_4/TD-DFT Fe(acpa)2_LS_B3LYP_STAR	Saureu, Sergi	Orca; 3.0.1; RELEASE	Single point	TDDFT	def2-TZVP; def2-TZVP/J	-
	5-Apr-2016	/Chapter_4/TD-DFT Fe(pap)2_HS_B3LYP_STAR	Saureu, Sergi	Orca; 3.0.1; RELEASE	Single point	TDDFT	def2-TZVP; def2-TZVP/J	-
	7-Oct-2020	2c_MeCN	Wang, Fei	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2086.83148773; Eh
	5-Apr-2016	/Chapter_5/B3LYP_OPT (SCH3)Fe(IV)O(Porph)_LS_B3LYP	Saureu, Sergi	TURBOMOLE; 6.6	Geometry optimization	U-DFT	def2-TZVP	-2764.113887941; Eh
	5-Apr-2016	/Chapter_4/PBE0_OPT Fe(qsal)2_HS_PBE0	Saureu, Sergi	TURBOMOLE; 6.6	Geometry optimization	U-DFT	def2-TZVP	-2864.285826012; Eh
	5-Apr-2016	/Chapter_5/TD-DFT (SCH3)Fe(IV)O(Porph)_LS_B3LYP_star	Saureu, Sergi	Orca; 3.0.1; RELEASE	Single point	TDDFT	def2-TZVP; def2-TZVP/J	-
	5-Apr-2016	/Chapter_4/B3LYP_STAR_OPT Fe(qsal)2_IS_B3LYP_star	Saureu, Sergi	Orca; 3.0.1; RELEASE	Geometry optimization	DFT	def2-TZVP; def2-TZVP/J	-
	5-Apr-2016	/Chapter_3/B3LYP_STAR Fe(phen)3_LS_OPT_B3LYP_STAR	Saureu, Sergi	Orca; 3.0.1; RELEASE	Geometry optimization	DFT	def2-TZVP; def2-TZVP/J	-
	5-Apr-2016	/Chapter_4/TD-DFT Fe(sal2trien)_LS_B3LYP_STAR	Saureu, Sergi	Orca; 3.0.1; RELEASE	Single point	TDDFT	def2-TZVP; def2-TZVP/J	-
	5-Apr-2016	/Chapter_4/TD-DFT Fe(acpa)2_HS_B3LYP_STAR	Saureu, Sergi	Orca; 3.0.1; RELEASE	Single point	TDDFT	def2-TZVP; def2-TZVP/J	-

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