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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	/ferrocene singl_B3LYP-D3	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-1650.651137303; 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	/ferrocene singl_BP86_stg	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization TS	DFT	def2-TZVP	-1651.232804062; Eh
4-Sep-2020	/ferrocene singl_TPSSh	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-1651.054367959; Eh
4-Sep-2020	/ferrocene singl_B3LYP	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-1650.628913380; Eh
1-Feb-2019	/fe_tacn2 c2_1a_bp_d3_tzvp_opt	Mariusz, Radon	TURBOMOLE; 6.6	Geometry optimization Minimum	DFT	def2-TZVP	-2067.778703342; Eh
1-Jun-2020	/zinc_site zn_nch5_oh	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization TS	DFT	def2-TZVP	-2321.629071424; Eh
4-Sep-2020	/ferrocene singl_BP86_ethanol	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization	DFT	def2-TZVP	-1651.240383613; Eh
4-Sep-2020	/ferrocene singl_TPSS-D3	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-1651.158387986; Eh

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