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Browsing by Author Duggan, Genevieve

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
23-Sep-2024	/1,2-Diphenylhydrazine_Optimizations Azo	Duggan, Genevieve	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-572.2509619568; Eh
23-Sep-2024	/1,2-Diphenylhydrazine_Optimizations Azo_	Duggan, Genevieve	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-572.3133814864; Eh
23-Sep-2024	/1,2-Diphenylhydrazine_Optimizations H2Azo	Duggan, Genevieve	TURBOMOLE; 7.3	Single point Minimum	U-DFT	def2-TZVP	-573.4807833980; Eh
23-Sep-2024	/1,2-Diphenylhydrazine_Optimizations H2Azo+	Duggan, Genevieve	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-573.2646382593; Eh
23-Sep-2024	/1,2-Diphenylhydrazine_Optimizations HAzo	Duggan, Genevieve	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-572.8911760189; Eh
23-Sep-2024	/1,2-Diphenylhydrazine_Optimizations HAzo+	Duggan, Genevieve	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-572.6614583383; Eh
23-Sep-2024	/1,2-Diphenylhydrazine_Optimizations HAzo_	Duggan, Genevieve	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-572.9368453729; Eh
23-Sep-2024	/1_2_Diphenylhydrazine_Solvation Azo	Duggan, Genevieve	TURBOMOLE; 7.3	Single point	U-DFT	def2-TZVP	-572.2586682636; Eh
23-Sep-2024	/1_2_Diphenylhydrazine_Solvation Azo-	Duggan, Genevieve	TURBOMOLE; 7.3	Single point	U-DFT	def2-TZVP	-572.3822401832; Eh
23-Sep-2024	/1_2_Diphenylhydrazine_Solvation H2Azo	Duggan, Genevieve	TURBOMOLE; 7.3	Single point	U-DFT	def2-TZVP	-573.5253072122; Eh
23-Sep-2024	/1_2_Diphenylhydrazine_Solvation H2Azo+	Duggan, Genevieve	TURBOMOLE; 7.3	Single point	U-DFT	def2-TZVP	-573.3299813268; Eh
23-Sep-2024	/1_2_Diphenylhydrazine_Solvation HAzo	Duggan, Genevieve	TURBOMOLE; 7.3	Single point	U-DFT	def2-TZVP	-572.9006956368; Eh
23-Sep-2024	/1_2_Diphenylhydrazine_Solvation HAzo+	Duggan, Genevieve	TURBOMOLE; 7.3	Single point	U-DFT	def2-TZVP	-572.7228341920; Eh
23-Sep-2024	/1_2_Diphenylhydrazine_Solvation HAzo-	Duggan, Genevieve	TURBOMOLE; 7.3	Single point	U-DFT	def2-TZVP	-573.0029974639; Eh
23-Sep-2024	/5,10-Dihydrophenazine_Optimizations H2Phen	Duggan, Genevieve	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-572.3601851495; Eh
23-Sep-2024	/5,10-Dihydrophenazine_Optimizations H2Phen+	Duggan, Genevieve	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-572.1378224094; Eh
23-Sep-2024	/5,10-Dihydrophenazine_Optimizations HPhen	Duggan, Genevieve	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-571.7409378373; Eh
23-Sep-2024	/5,10-Dihydrophenazine_Optimizations HPhen+	Duggan, Genevieve	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-571.5188332182; Eh
23-Sep-2024	/5,10-Dihydrophenazine_Optimizations HPhen-	Duggan, Genevieve	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-571.7840793017; Eh
23-Sep-2024	/5,10-Dihydrophenazine_Optimizations Phen	Duggan, Genevieve	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-571.1439844167; Eh

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