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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
4-Sep-2020	/ruthenocene singl_BP86_heptane	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-482.3344498441; Eh
4-Sep-2020	/manganocene doubl_PBE0_toluene	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization	U-DFT	def2-TZVP	-1537.549560514; Eh
4-Sep-2020	/ferrocene singl_B3LYP-D3	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-1650.651137303; Eh
4-Sep-2020	/ruthenocene tripl_BP86	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-482.2352425057; Eh
4-Sep-2020	/ferrocene singl_TPSSh-D3	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-1651.072703384; Eh
4-Sep-2020	/manganocene doubl_BP86	Mariusz, Radon	TURBOMOLE; 7.0.1(	Geometry optimization Minimum	U-DFT	def2-TZVP	-1538.459136324; Eh
4-Sep-2020	/cobaltocenium tripl_PBE0	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-1769.064457030; Eh
4-Sep-2020	/manganocene sext_PBE0_toluene	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization	U-DFT	def2-TZVP	-1537.564274351; Eh
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

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