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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
4-Sep-2020	/ferrocene singl_PBE0-D3	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-1650.288851587; Eh
4-Sep-2020	/ruthenocene singl_PBE0	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-481.7218774122; Eh
4-Sep-2020	/ruthenocene tripl_BP86_star	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization TS	U-DFT	def2-TZVP	-482.2352329071; Eh
4-Sep-2020	/ferrocene singl_PBE0_stg	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization TS	DFT	def2-TZVP	-1650.274226893; Eh
4-Sep-2020	/manganocene doubl_PBE0	Mariusz, Radon	TURBOMOLE; 7.0.1(	Geometry optimization Minimum	U-DFT	def2-TZVP	-1537.546286777; Eh
4-Sep-2020	/ferrocene singl_BP86	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-1651.234137300; Eh
4-Sep-2020	/ferrocene singl_TPSS	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-1651.139645538; Eh
4-Sep-2020	/ruthenocene singl_BP86_ethanol	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-482.3387875024; Eh
4-Sep-2020	/cobaltocenium tripl_BP86	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-1770.026345937; Eh
4-Sep-2020	/ferrocene singl_BP86-D3	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-1651.260138103; Eh

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