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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/3k 3k-f-cation__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-1852.56716589; Eh
	10-Oct-2024	/Principal_dataset/3k 3k-f-cation_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1853.12628775; Eh
	10-Oct-2024	/Principal_dataset/3k 3k-f_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1852.28824372; Eh
	10-Oct-2024	/Principal_dataset/3k 3k-f_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1852.18107251; Eh
	10-Oct-2024	/Principal_dataset/3l 3l-f	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1965.48408842; Eh
	10-Oct-2024	/Principal_dataset/3i 3i-f-cation_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2175.77170832; Eh
	10-Oct-2024	/Principal_dataset/3i 3i-f-anion_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2172.98225864; Eh
	10-Oct-2024	/Principal_dataset/3i 3i-f-cation__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-2175.48242310; Eh
	10-Oct-2024	/Principal_dataset/3i 3i-f_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2174.94251326; Eh
	10-Oct-2024	/Principal_dataset/3i 3i-f__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-2174.88889953; Eh

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