ioChem-BD Browse - Jagiellonian University: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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-Feb-2019	/fe_tacn2 c2_1a_bp_d3_tzvp_opt	Mariusz, Radon	TURBOMOLE; 6.6	Geometry optimization Minimum	DFT	def2-TZVP	-2067.778703342; Eh
1-Jun-2020	/zinc_site zn_nch5_oh	Mariusz, Radon	TURBOMOLE; 7.4.1	Geometry optimization TS	DFT	def2-TZVP	-2321.629071424; Eh
4-Sep-2020	/ferrocene singl_BP86_ethanol	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization	DFT	def2-TZVP	-1651.240383613; 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
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
4-Sep-2020	/cobaltocenium singl_PBE0	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization	DFT	def2-TZVP	-1769.111323142; Eh
4-Sep-2020	/manganocene sext_PBE0	Mariusz, Radon	TURBOMOLE; 7.0.1(	Geometry optimization Minimum	U-DFT	def2-TZVP	-1537.560639471; Eh

Results 21-30 of 58 (Search time: 0.001 seconds).