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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/3f 3f-f_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1968.67960340; Eh
	10-Oct-2024	/Principal_dataset/3d 3d-f-cation_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1930.23218362; Eh
	10-Oct-2024	/Principal_dataset/3d 3d-f-anion_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1927.46471000; Eh
	10-Oct-2024	/Principal_dataset/3d 3d-f-anion_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1927.43383867; Eh
	10-Oct-2024	/Principal_dataset/3d 3d-f-cation_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1930.23875304; Eh
	10-Oct-2024	/Principal_dataset/3d 3d-f-anion_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1927.70540830; Eh
	10-Oct-2024	/Principal_dataset/3d 3d-f-cation_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1930.48739358; Eh
	10-Oct-2024	/Principal_dataset/3d 3d-f-cation_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1930.50223935; Eh
	10-Oct-2024	/Principal_dataset/3d 3d-f-cation	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1930.20665780; Eh
	10-Oct-2024	/Principal_dataset/3d 3d-f_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1929.65410086; Eh

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