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Showing results 21 to 40 of 187 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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_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_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_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_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 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 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_oh PBE_S_distorted	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-683.1651729489; 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
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_cn4_o_oh PBE0_S	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization Minimum	DFT	def2-TZVP	-589.7368265693; Eh
4-Sep-2020	/manganocene doubl_PBE0_toluene	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization	U-DFT	def2-TZVP	-1537.549560514; Eh
4-Sep-2020	/manganocene sext_PBE0_toluene	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization	U-DFT	def2-TZVP	-1537.564274351; Eh
4-Sep-2020	/manganocene sext_PBE0_ecl	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-1537.560637096; 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	/manganocene doubl_PBE0	Mariusz, Radon	TURBOMOLE; 7.0.1(	Geometry optimization Minimum	U-DFT	def2-TZVP	-1537.546286777; Eh
4-Sep-2020	/manganocene doubl_BP86	Mariusz, Radon	TURBOMOLE; 7.0.1(	Geometry optimization Minimum	U-DFT	def2-TZVP	-1538.459136324; Eh
4-Sep-2020	/manganocene sext_BP86	Mariusz, Radon	TURBOMOLE; 7.0.1(	Geometry optimization Minimum	U-DFT	def2-TZVP	-1538.427923882; Eh
4-Sep-2020	/ferrocene singl_BP86_ethanol	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization	DFT	def2-TZVP	-1651.240383613; Eh

Showing results 21 to 40 of 187 < previous next >