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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
4-Sep-2020	/ferrocene tripl_BP86	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-1651.178610383; Eh
4-Sep-2020	/ferrocene singl_BP86_stg	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization TS	DFT	def2-TZVP	-1651.232804062; Eh
1-Jun-2020	/w_cn5_oh_oh PBE0_S_pentabpy	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-683.0604952185; Eh
1-Jun-2020	/w_cn5_oh_oh2 PBE0_T_pentabpy	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization TS	U-DFT	def2-TZVP	-683.5331888063; Eh
4-Sep-2020	/ferrocene singl_TPSSh	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-1651.054367959; 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
4-Sep-2020	/manganocene sext_PBE0_ecl	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-1537.560637096; Eh
4-Sep-2020	/manganocene sext_BP86	Mariusz, Radon	TURBOMOLE; 7.0.1(	Geometry optimization Minimum	U-DFT	def2-TZVP	-1538.427923882; Eh
4-Sep-2020	/ruthenocene tripl_PBE0	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-481.6255346786; Eh
4-Sep-2020	/ferrocene singl_B3LYP	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-1650.628913380; Eh

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