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Showing results 1 to 17 of 17

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Jun-2020	/w_cn4_o_oh PBE0_S	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization Minimum	DFT	def2-TZVP	-589.7368265693; Eh
	1-Jun-2020	/w_cn4_o_oh2 PBE0_S	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization TS	DFT	def2-TZVP	-590.2031128497; 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_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_oh PBE0_S_pentabpy_Tcorr	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization	U-DFT	def2-TZVP	-683.0655336961; Eh
	1-Jun-2020	/w_cn5_oh_oh PBE0_T_distorted	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-683.0698582322; Eh
	1-Jun-2020	/w_cn5_oh_oh PBE0_T_pentabpy	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-683.0684733536; Eh
	1-Jun-2020	/w_cn5_oh_oh PBE_S_distorted	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-683.1651729489; Eh
	1-Jun-2020	/w_cn5_oh_oh PBE_T_distorted	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-683.1434454497; 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
	1-Jun-2020	/w_cn5_oh_oh2 PBE0_S_pentabpy	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization TS	U-DFT	def2-TZVP	-683.5251199743; Eh
	1-Jun-2020	/w_cn5_oh_oh2 PBE0_S_pentabpy_Tcorr	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization	U-DFT	def2-TZVP	-683.5304229162; 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
	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-Jun-2020	/w_cn5_oh_oh2 PBE_T_pentabpy	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization TS	U-DFT	def2-TZVP	-683.6009475057; Eh
	1-Jun-2020	/zinc_site zn_nch5_oh	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization TS	DFT	def2-TZVP	-2321.629071424; Eh
	1-Jun-2020	/zinc_site zn_nch5_oh2	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization TS	DFT	def2-TZVP	-2322.096121338; Eh

Showing results 1 to 17 of 17