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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Sep-2020	/manganocene doubl_PBE0	Mariusz, Radon	TURBOMOLE; 7.0.1(	Geometry optimization Minimum	U-DFT	def2-TZVP	-1537.546286777; Eh
	4-Sep-2020	/ferrocene singl_BP86	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-1651.234137300; Eh
	4-Sep-2020	/ferrocene singl_TPSS	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-1651.139645538; Eh
	1-Jun-2020	/w_cn5_oh_oh2 PBE_S_distorted	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization TS	U-DFT	def2-TZVP	-683.6135123367; Eh
	1-Feb-2019	/fe_tacn2 w6_singl_bp_d3_tzvp_water_opt	Mariusz, Radon	-	Geometry optimization	DFT	def2-TZVP	-2526.967424684; Eh
	30-Apr-2021	/models_type3/species_B doublet_sv-p	Mariusz, Radon	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-5565.02926996; Eh
	30-Apr-2021	/models_type3/species_2a sextet_sv-p	Mariusz, Radon	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SV DEF2SVP GEN	-5794.15108366; Eh
	4-Sep-2020	/ruthenocene singl_BP86_ethanol	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-482.3387875024; Eh
	4-Sep-2020	/cobaltocenium tripl_BP86	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-1770.026345937; Eh
	1-Feb-2019	/fe_en3 doubl_pbe_pob_tzvp_opt	Mariusz, Radon	TURBOMOLE; 6.5	Geometry optimization Minimum	U-DFT	pob-TZVP	-1833.605831769; Eh

Results 51-60 of 267 (Search time: 0.0 seconds).