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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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_oh2 PBE0_T_pentabpy	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization TS	U-DFT	def2-TZVP	-683.5331888063; Eh
1-Jun-2020	/w_cn5_oh_oh2 PBE_T_pentabpy	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization TS	U-DFT	def2-TZVP	-683.6009475057; Eh
1-Jun-2020	/zinc_site zn_nch5_oh	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization TS	DFT	def2-TZVP	-2321.629071424; Eh
1-Jun-2020	/w_cn5_oh_oh2 PBE0_S_distorted	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization TS	U-DFT	def2-TZVP	-683.5392488208; 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
4-Sep-2020	/ferrocene singl_PBE0_stg	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization TS	DFT	def2-TZVP	-1650.274226893; Eh
1-Jun-2020	/w_cn5_oh_oh2 PBE_S_distorted	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization TS	U-DFT	def2-TZVP	-683.6135123367; Eh
1-Jun-2020	/w_cn4_o_oh2 PBE0_S	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization TS	DFT	def2-TZVP	-590.2031128497; Eh

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