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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/3g 3g-f	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2313.88947768; Eh
	10-Oct-2024	/Principal_dataset/3e 3e-f-cation_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1894.33355962; Eh
	10-Oct-2024	/Principal_dataset/3e 3e-f-cation_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1894.34348219; Eh
	10-Oct-2024	/Principal_dataset/3e 3e-f-anion_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1891.53869228; Eh
	10-Oct-2024	/Principal_dataset/3e 3e-f_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1893.49254265; Eh
	10-Oct-2024	/Principal_dataset/3e 3e-f-cation_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1894.58728662; Eh
	10-Oct-2024	/Principal_dataset/3e 3e-f__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-1893.44694620; Eh
	10-Oct-2024	/Principal_dataset/3e 3e-f-anion_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1891.77579580; Eh
	10-Oct-2024	/Principal_dataset/3e 3e-f-anion_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1891.81901309; Eh
	10-Oct-2024	/Principal_dataset/3e 3e-f-cation_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1894.58156076; Eh

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