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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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	/manganocene sext_PBE0_toluene	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization	U-DFT	def2-TZVP	-1537.564274351; 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	/cobaltocenium singl_PBE0	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization	DFT	def2-TZVP	-1769.111323142; 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
1-Jun-2020	/w_cn5_oh_oh2 PBE0_S_pentabpy_Tcorr	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization	U-DFT	def2-TZVP	-683.5304229162; Eh
1-Feb-2019	/fe_tacn2 c2_5b_bp_d3_tzvp_water_opt	Mariusz, Radon	TURBOMOLE; 6.6	Geometry optimization	U-DFT	def2-TZVP	-2068.000232751; Eh
1-Feb-2019	/fe_tacn2 c2_1a_bp_d3_tzvp_water_opt	Mariusz, Radon	TURBOMOLE; 6.6	Geometry optimization	DFT	def2-TZVP	-2068.031442607; Eh

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