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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-L	O'Leary, Cara; Vlaisavljevich, Bess	TURBOMOLE; 7.8.1	Geometry optimization TS	U-DFT	def-TZVP; def2-TZVP	-4088.210544412; Eh
	17-Jun-2026	/functional-test/UBn TPSS	O'Leary, Cara; Vlaisavljevich, Bess	TURBOMOLE; 7.8.1	Geometry optimization TS	U-DFT	def-TZVP; def2-TZVP	-4088.762900327; 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
	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 TPSSh-D3	O'Leary, Cara; Vlaisavljevich, Bess	TURBOMOLE; 7.8.1	Geometry optimization TS	DFT	def2-TZVP	-3355.983567487; Eh
	17-Jun-2026	/functional-test/CeBn M06	O'Leary, Cara; Vlaisavljevich, Bess	TURBOMOLE; 7.8.1	Geometry optimization TS	DFT	def2-TZVP	-3354.288015407; Eh
	17-Jun-2026	/functional-test/CeBn M06-L	O'Leary, Cara; Vlaisavljevich, Bess	TURBOMOLE; 7.8.1	Geometry optimization TS	DFT	def2-TZVP	-3356.091805322; Eh
	17-Jun-2026	/angle-scan pbe-d3-relax-nbo	O'Leary, Cara; Vlaisavljevich, Bess	AMS; 2024.105; r241119	Single point	PBE	-	-945.410975; eV

Results 397941-397950 of 397952 (Search time: 0.27 seconds).