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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_A sextet_sv-p	Mariusz, Radon	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-5565.50491739; Eh
	4-Sep-2020	/cobaltocenium tripl_PBE0	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-1769.064457030; 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 tripl_BP86	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-1651.178610383; Eh
	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_oh PBE0_S_pentabpy	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-683.0604952185; 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
	4-Sep-2020	/ferrocene singl_TPSSh	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-1651.054367959; Eh
	1-Feb-2019	/fe_aq6 sext_bp_d3_tzvp_opt_Th	Mariusz, Radon	TURBOMOLE; 6.6	Geometry optimization Minimum	U-DFT	def2-TZVP	-1721.716050948; Eh
	30-Apr-2021	/models_type3/species_Y singlet_sv-p	Mariusz, Radon	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	DEF2SV DEF2SVP GEN	-5694.83599546; Eh

Results 11-20 of 192 (Search time: 0.001 seconds).