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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/3h 3h-f_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2773.33561600; Eh
	10-Oct-2024	/Principal_dataset/3f 3f-f-anion_methanol__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1966.69029068; Eh
	10-Oct-2024	/Principal_dataset/3f 3f-f-cation_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1969.48426009; Eh
	10-Oct-2024	/Principal_dataset/3f 3f-f_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1968.63330575; Eh
	10-Oct-2024	/Principal_dataset/3f 3f-f-cation__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-1969.19569413; Eh
	10-Oct-2024	/Principal_dataset/3f 3f-f-anion__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-1965.83969919; Eh
	10-Oct-2024	/Principal_dataset/3f 3f-f-anion_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1966.80774484; Eh
	10-Oct-2024	/Principal_dataset/3f 3f-f__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-1968.58541937; Eh
	10-Oct-2024	/Principal_dataset/3f 3f-f-cation_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1969.55501144; Eh
	10-Oct-2024	/Principal_dataset/3f 3f-f-cation	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1969.27475641; Eh

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