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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/3b 3b-f-cation_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1855.07002498; Eh
	10-Oct-2024	/Principal_dataset/3b 3b-f-anion_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1852.29467256; Eh
	10-Oct-2024	/Principal_dataset/3b 3b-f-cation__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-1854.77061505; Eh
	10-Oct-2024	/Principal_dataset/3b 3b-f-cation_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1855.32300036; Eh
	10-Oct-2024	/Principal_dataset/3b 3b-f-cation_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1855.32561753; Eh
	10-Oct-2024	/Principal_dataset/3b 3b-f-anion_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1852.54054270; Eh
	10-Oct-2024	/Principal_dataset/3b 3b-f-cation	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1855.02379052; Eh
	10-Oct-2024	/Principal_dataset/3b 3b-f_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1854.37733518; Eh
	10-Oct-2024	/Principal_dataset/3a 3a-f-anion_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2311.75814807; Eh
	10-Oct-2024	/Principal_dataset/3a 3a-f_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2313.68295495; Eh

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