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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Dec-2023	anion_quintet_point5	Vlaisavljevich, Bess	Molcas; 23.02	Single point	CASSCF; CASPT2	ANO-RCC	-
	6-Dec-2023	neutral_quartet_point2	Vlaisavljevich, Bess	Molcas; 23.02	Single point	CASSCF; CASPT2	ANO-RCC	-
	6-Dec-2023	adf-pbe0-d3	Vlaisavljevich, Bess	AMS; 2022.103; r104886	Single point	PBE	TZP	-2.148647; eV
	6-Dec-2023	adf-pbe0-d3	Vlaisavljevich, Bess	AMS; 2022.103; r104886	Single point	PBE	TZP	-1.968267; eV
	6-Dec-2023	turbo	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def-TZVP; def2-TZVP	-1144.170200293; Eh
	6-Dec-2023	turbo-pbe0	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP; def-TZVP	-1251.199049223; Eh
	6-Dec-2023	adf-pbe0-d3	Vlaisavljevich, Bess	AMS; 2022.103; r104886	Single point	PBE	TZP	-1.348429; eV
	6-Dec-2023	pbe	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def-TZVP; def2-TZVP	-1026.275392230; Eh
	6-Dec-2023	neutral_quartet_point1	Vlaisavljevich, Bess	Molcas; 23.02	Single point	CASSCF; CASPT2	ANO-RCC	-
	6-Dec-2023	anion_quintet_point2	Vlaisavljevich, Bess	Molcas; 23.02	Single point	CASSCF; CASPT2	ANO-RCC	-

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