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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
1-Feb-2019	/fe_tacn2 c2_5b_bp_d3_tzvp_opt	Mariusz, Radon	TURBOMOLE; 6.6	Geometry optimization Minimum	U-DFT	def2-TZVP	-2067.752043195; Eh
1-Feb-2019	/fe_aq6 sext_bp_d3_tzvp_opt_Th	Mariusz, Radon	TURBOMOLE; 6.6	Geometry optimization Minimum	U-DFT	def2-TZVP	-1721.716050948; Eh
1-Feb-2019	/fe_tacn2 c2_1a_bp_d3_tzvp_opt	Mariusz, Radon	TURBOMOLE; 6.6	Geometry optimization Minimum	DFT	def2-TZVP	-2067.778703342; Eh
1-Feb-2019	/fe_en3 doubl_pbe_pob_tzvp_opt	Mariusz, Radon	TURBOMOLE; 6.5	Geometry optimization Minimum	U-DFT	pob-TZVP	-1833.605831769; Eh
1-Feb-2019	/fe_tacn2 c2_5b_bp_d3_tzvp_water_opt	Mariusz, Radon	TURBOMOLE; 6.6	Geometry optimization	U-DFT	def2-TZVP	-2068.000232751; Eh
1-Feb-2019	/fe_en3 doubl_bp_d3_tzvp_opt	Mariusz, Radon	TURBOMOLE; 6.5	Geometry optimization Minimum	U-DFT	def2-TZVP	-1834.950644957; Eh
1-Feb-2019	/fe_tacn2 c2_1a_bp_d3_tzvp_water_opt	Mariusz, Radon	TURBOMOLE; 6.6	Geometry optimization	DFT	def2-TZVP	-2068.031442607; Eh

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