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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
1-Feb-2019	/fe_acac2trien model_c2_6a_bp_d3_tzvp_opt_tml	Mariusz, Radon	-	Geometry optimization	U-DFT	def2-TZVP	-2103.005417980; Eh
1-Feb-2019	/fe_acac2trien c2_2a_bp_d3_tzvp_opt	Mariusz, Radon	-	Geometry optimization Minimum	U-DFT	def2-TZVP	-2260.390305306; Eh
30-Apr-2021	/models_type3/species_B sextet_sv-p	Mariusz, Radon	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-5565.02941001; 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

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