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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	4-Sep-2020	/ferrocene tripl_PBE0	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-1650.245117758; Eh
	1-Jun-2020	/w_cn5_oh_oh PBE0_S_distorted	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-683.0874578339; Eh
	1-Jun-2020	/w_cn5_oh_oh2 PBE0_S_distorted	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization TS	U-DFT	def2-TZVP	-683.5392488208; Eh
	4-Sep-2020	/cobaltocenium singl_PBE0	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization	DFT	def2-TZVP	-1769.111323142; Eh
	1-Feb-2019	/fe_tacn2 w6_quint_bp_d3_tzvp_water_opt	Mariusz, Radon	-	Geometry optimization	U-DFT	def2-TZVP	-2526.935819190; Eh
	30-Apr-2021	/models_type3/species_1 sextet_sv-p	Mariusz, Radon	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-5794.62072102; Eh
	30-Apr-2021	/models_type3/species_3 quartet_sv-p	Mariusz, Radon	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-5793.66572956; Eh
	4-Sep-2020	/manganocene sext_PBE0	Mariusz, Radon	TURBOMOLE; 7.0.1(	Geometry optimization Minimum	U-DFT	def2-TZVP	-1537.560639471; Eh

Results 31-40 of 192 (Search time: 0.001 seconds).