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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Apr-2021	/models_type3/species_2a quartet_sv-p	Mariusz, Radon	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-5794.15355511; Eh
	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	/manganocene doubl_PBE0_toluene	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization	U-DFT	def2-TZVP	-1537.549560514; 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	/ruthenocene tripl_BP86	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-482.2352425057; 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	/manganocene doubl_BP86	Mariusz, Radon	TURBOMOLE; 7.0.1(	Geometry optimization Minimum	U-DFT	def2-TZVP	-1538.459136324; Eh
	1-Feb-2019	/fe_tacn2 c2_5b_bp_d3_tzvp_opt	Mariusz, Radon	TURBOMOLE; 6.6	Geometry optimization Minimum	U-DFT	def2-TZVP	-2067.752043195; Eh
	1-Jun-2020	/w_cn5_oh_oh PBE_S_distorted	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-683.1651729489; Eh
	1-Feb-2019	/fe_acac2trien c2_2a_bp_d3_tzvp_acetone_opt	Mariusz, Radon	-	Geometry optimization	U-DFT	def2-TZVP	-2260.459657501; Eh

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