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Showing results 30 to 34 of 34 < previous

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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	/ruthenocene singl_PBE0	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-481.7218774122; 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	/ruthenocene tripl_BP86_star	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization TS	U-DFT	def2-TZVP	-482.2352329071; Eh
	4-Sep-2020	/ruthenocene tripl_PBE0	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-481.6255346786; Eh

Showing results 30 to 34 of 34 < previous