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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Sep-2020	/Orca TS1B	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-tzvpp/c	-1405.31719006; Eh
	11-Sep-2020	/Orca TS2E	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-tzvpp/c	-1634.43859317; Eh
	11-Sep-2020	/Orca TS5Abpy	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-tzvpp/c	-1630.81783130; Eh
	22-Aug-2022	/Gaussian 11	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RM06L	DEF2SVP DEF2SVP/W06	-1847.13143685; Eh
	22-Aug-2022	/Gaussian 10	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RM06L	DEF2SVP DEF2SVP/W06	-1847.62695151; Eh
	22-Aug-2022	/Gaussian 9	von Wolff, Niklas	Gaussian; 16; AM64L-G16RevC.01	Geometry optimization Minimum	UM06L	DEF2SVP DEF2SVP/W06	-1558.22593777; Eh
	22-Aug-2022	/Gaussian 8	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UM06L	DEF2SVP DEF2SVP/W06	-1403.28607758; Eh
	22-Aug-2022	/Gaussian EtOH	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RM06L	DEF2SVP DEF2SVP/W06	-154.903570378; Eh
	22-Aug-2022	/Gaussian Ethanal	von Wolff, Niklas	Gaussian; 16; AM64L-G16RevC.01	Geometry optimization Minimum	RM06L	DEF2SVP DEF2SVP/W06	-153.701338874; Eh
	22-Aug-2022	/Gaussian H2	von Wolff, Niklas	Gaussian; 16; AM64L-G16RevC.01	Geometry optimization Minimum	RM06L	DEF2SVP DEF2SVP/W06	-1.16681514887; Eh

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