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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Aug-2022	/Orca RuBPYPF6	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-tzvpp/c	-3462.86457298; Eh
	22-Aug-2022	/Orca 1	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-tzvpp/c	-1865.03700367; Eh
	22-Aug-2022	/Orca 1+	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-tzvpp/c	-1864.85455873; Eh
	22-Aug-2022	/Orca 2	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-tzvpp/c	-1404.15024461; Eh
	22-Aug-2022	/Orca TS1ox	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-tzvpp/c	-1559.00296155; Eh
	22-Aug-2022	/Orca TS1	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-tzvpp/c	-1559.17699088; Eh
	22-Aug-2022	/Orca TS2	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-tzvpp/c	-1559.17491575; Eh
	22-Aug-2022	/Orca TS2ox	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-tzvpp/c	-1558.98010883; Eh
	22-Aug-2022	/Orca TS0ox	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-tzvpp/c	-1558.98879671; Eh
	22-Aug-2022	/Orca TS0	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-tzvpp/c	-1559.17077584; Eh

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