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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Jun-2026	/functional-test/UBn M06	O'Leary, Cara; Vlaisavljevich, Bess	TURBOMOLE; 7.8.1	Geometry optimization	U-DFT	def-TZVP; def2-TZVP	-4086.516855625; Eh
	17-Jun-2026	/functional-test/CeBn TPSSh	O'Leary, Cara; Vlaisavljevich, Bess	TURBOMOLE; 7.8.1	Geometry optimization TS	DFT	def2-TZVP	-3355.777237524; Eh
	17-Jun-2026	/functional-test/CeBn TPSS	O'Leary, Cara; Vlaisavljevich, Bess	TURBOMOLE; 7.8.1	Geometry optimization TS	DFT	def2-TZVP	-3355.958498950; Eh
	17-Jun-2026	/angle-scan 115-nbo	O'Leary, Cara; Vlaisavljevich, Bess	AMS; 2024.105; r241119	Single point	PBE	-	-945.421827; eV
	17-Jun-2026	/functional-test/NpBn TPSSh-D3	O'Leary, Cara; Vlaisavljevich, Bess	TURBOMOLE; 7.8.1	Geometry optimization	U-DFT	def-TZVP; def2-TZVP	-4126.256802228; Eh
	17-Jun-2026	/functional-test/NpBn M06	O'Leary, Cara; Vlaisavljevich, Bess	TURBOMOLE; 7.8.1	Geometry optimization	U-DFT	def-TZVP; def2-TZVP	-4124.020244742; Eh
	17-Jun-2026	/angle-scan 130-opt	O'Leary, Cara; Vlaisavljevich, Bess	TURBOMOLE; 7.8.1	Restricted geometry optimization	U-DFT	def-TZVP; def2-TZVP	-4122.203793167; Eh
	17-Jun-2026	/angle-scan 135-opt	O'Leary, Cara; Vlaisavljevich, Bess	TURBOMOLE; 7.8.1	Restricted geometry optimization	U-DFT	def-TZVP; def2-TZVP	-4122.203357112; Eh
	17-Jun-2026	/functional-test/UBn PBE0	O'Leary, Cara; Vlaisavljevich, Bess	TURBOMOLE; 7.8.1	Geometry optimization	U-DFT	def-TZVP; def2-TZVP	-4084.921468935; Eh
	17-Jun-2026	/functional-test/UBn TPSSh	O'Leary, Cara; Vlaisavljevich, Bess	TURBOMOLE; 7.8.1	Geometry optimization	U-DFT	def-TZVP; def2-TZVP	-4088.506445993; Eh

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