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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
1-Jun-2020	/w_cn5_oh_oh PBE0_T_pentabpy	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-683.0684733536; Eh
4-Sep-2020	/ruthenocene singl_PBE0	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-481.7218774122; Eh
1-Jun-2020	/zinc_site zn_nch5_oh2	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization TS	DFT	def2-TZVP	-2322.096121338; Eh
4-Sep-2020	/ruthenocene tripl_BP86_star	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization TS	U-DFT	def2-TZVP	-482.2352329071; Eh
1-Jun-2020	/w_cn5_oh_oh PBE0_S_pentabpy_Tcorr	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization	U-DFT	def2-TZVP	-683.0655336961; 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

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