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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Oct-2024	/Principal_dataset/3i 3i-f_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2175.19328789; Eh
	10-Oct-2024	/Principal_dataset/3j 3j-f	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2175.13720056; Eh
	10-Oct-2024	/Principal_dataset/3h 3h-f-anion_methanol__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2771.19785790; Eh
	10-Oct-2024	/Principal_dataset/3h 3h-f-cation_methanol__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2773.98485650; Eh
	10-Oct-2024	/Principal_dataset/3h 3h-f-cation_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2773.97681862; Eh
	10-Oct-2024	/Principal_dataset/3h 3h-f-anion_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2771.18776637; Eh
	10-Oct-2024	/Principal_dataset/3h 3h-f_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2773.14776463; Eh
	10-Oct-2024	/Principal_dataset/3h 3h-f-anion__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-2770.36753604; Eh
	10-Oct-2024	/Principal_dataset/3h 3h-f-cation_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2774.23405227; Eh
	10-Oct-2024	/Principal_dataset/3h 3h-f-anion_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2771.39754873; Eh

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