ioChem-BD Browse - Jagiellonian University: Browsing Browse

Browsing by Title

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:

Showing results 1 to 20 of 187 next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
4-Sep-2020	/cobaltocenium singl_BP86	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-1770.098227621; Eh
4-Sep-2020	/cobaltocenium singl_BP86_water	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	DFT	def2-TZVP	-1770.175947587; Eh
4-Sep-2020	/cobaltocenium singl_PBE0	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization	DFT	def2-TZVP	-1769.111323142; Eh
4-Sep-2020	/cobaltocenium tripl_BP86	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-1770.026345937; Eh
4-Sep-2020	/cobaltocenium tripl_PBE0	Mariusz, Radon	TURBOMOLE; 7.0.1	Geometry optimization Minimum	U-DFT	def2-TZVP	-1769.064457030; Eh
1-Feb-2019	/fe_acac2trien c2_2a_bp_d3_tzvp_acetone_opt	Mariusz, Radon	-	Geometry optimization	U-DFT	def2-TZVP	-2260.459657501; Eh
1-Feb-2019	/fe_acac2trien c2_2a_bp_d3_tzvp_opt	Mariusz, Radon	-	Geometry optimization Minimum	U-DFT	def2-TZVP	-2260.390305306; Eh
1-Feb-2019	/fe_acac2trien c2_6a_bp_d3_tzvp_acetone_opt	Mariusz, Radon	-	Geometry optimization	U-DFT	def2-TZVP	-2260.431783493; Eh
1-Feb-2019	/fe_acac2trien c2_6a_bp_d3_tzvp_opt	Mariusz, Radon	-	Geometry optimization Minimum	U-DFT	def2-TZVP	-2260.364393946; Eh
1-Feb-2019	/fe_acac2trien model_c2_2a_bp_d3_tzvp_opt_tml	Mariusz, Radon	-	Geometry optimization	U-DFT	def2-TZVP	-2103.036161278; Eh
1-Feb-2019	/fe_acac2trien model_c2_6a_bp_d3_tzvp_opt_tml	Mariusz, Radon	-	Geometry optimization	U-DFT	def2-TZVP	-2103.005417980; Eh
1-Feb-2019	/fe_aq6 sext_bp_d3_tzvp_opt_Th	Mariusz, Radon	TURBOMOLE; 6.6	Geometry optimization Minimum	U-DFT	def2-TZVP	-1721.716050948; Eh
1-Feb-2019	/fe_en3 doubl_bp_d3_tzvp_opt	Mariusz, Radon	TURBOMOLE; 6.5	Geometry optimization Minimum	U-DFT	def2-TZVP	-1834.950644957; 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
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-Feb-2019	/fe_tacn2 c2_1a_bp_d3_tzvp_water_opt	Mariusz, Radon	TURBOMOLE; 6.6	Geometry optimization	DFT	def2-TZVP	-2068.031442607; Eh
1-Feb-2019	/fe_tacn2 c2_5b_bp_d3_tzvp_opt	Mariusz, Radon	TURBOMOLE; 6.6	Geometry optimization Minimum	U-DFT	def2-TZVP	-2067.752043195; Eh
1-Feb-2019	/fe_tacn2 c2_5b_bp_d3_tzvp_water_opt	Mariusz, Radon	TURBOMOLE; 6.6	Geometry optimization	U-DFT	def2-TZVP	-2068.000232751; Eh
1-Feb-2019	/fe_tacn2 w6_quint_bp_d3_tzvp_water_opt	Mariusz, Radon	-	Geometry optimization	U-DFT	def2-TZVP	-2526.935819190; Eh
1-Feb-2019	/fe_tacn2 w6_singl_bp_d3_tzvp_water_opt	Mariusz, Radon	-	Geometry optimization	DFT	def2-TZVP	-2526.967424684; Eh

Showing results 1 to 20 of 187 next >