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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/3n 3n-f_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1662.68469706; Eh
	10-Oct-2024	/Principal_dataset/3n 3n-f-cation_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1663.74311962; Eh
	10-Oct-2024	/Principal_dataset/3n 3n-f-cation_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1663.73895304; Eh
	10-Oct-2024	/Principal_dataset/3n 3n-f-anion	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1660.07480782; Eh
	10-Oct-2024	/Principal_dataset/3n 3n-f_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1662.89459049; Eh
	10-Oct-2024	/Principal_dataset/3m 3m-f-cation_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1932.37812504; Eh
	10-Oct-2024	/Principal_dataset/3m 3m-f-anion_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1929.61294020; Eh
	10-Oct-2024	/Principal_dataset/3m 3m-f_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1931.53647143; Eh
	10-Oct-2024	/Principal_dataset/3m 3m-f_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1931.54658484; Eh
	10-Oct-2024	/Principal_dataset/3m 3m-f-anion__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-1928.77121520; Eh

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