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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Feb-2019	/fe_acac2trien c2_6a_bp_d3_tzvp_opt	Mariusz, Radon	-	Geometry optimization Minimum	U-DFT	def2-TZVP	-2260.364393946; Eh
	30-Apr-2021	/models_type3/species_2b sextet_sv-p	Mariusz, Radon	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-5794.13984798; Eh
	30-Apr-2021	/models_type3/species_2b doublet_sv-p	Mariusz, Radon	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-5794.14997780; 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
	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
	4-Sep-2020	/ferrocene singl_PBE0-D3	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-1650.288851587; Eh

Results 21-30 of 157 (Search time: 0.001 seconds).