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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/3c 3c-f-anion_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1951.45755506; Eh
	10-Oct-2024	/Principal_dataset/3c 3c-f-cation_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1954.22253392; Eh
	10-Oct-2024	/Principal_dataset/3c 3c-f-anion_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1951.42988904; Eh
	10-Oct-2024	/Principal_dataset/3c 3c-f_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1953.39111800; Eh
	10-Oct-2024	/Principal_dataset/3c 3c-f_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1953.38286410; Eh
	10-Oct-2024	/Principal_dataset/3c 3c-f-anion_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1951.62990843; Eh
	10-Oct-2024	/Principal_dataset/3c 3c-f-cation_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1954.42442992; Eh
	10-Oct-2024	/Principal_dataset/3c 3c-f-cation	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1954.13957644; Eh
	10-Oct-2024	/Principal_dataset/3c 3c-f_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1953.58874346; Eh
	10-Oct-2024	/Principal_dataset/3a 3a-f-cation_methanol__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2314.52928635; Eh

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