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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/3d 3d-f-anion_methanol__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1927.44692641; Eh
	10-Oct-2024	/Principal_dataset/3d 3d-f-cation__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-1929.93779418; Eh
	10-Oct-2024	/Principal_dataset/3d 3d-f_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1929.39649644; Eh
	10-Oct-2024	/Principal_dataset/3d 3d-f-cation_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1930.50514805; Eh
	10-Oct-2024	/Principal_dataset/3d 3d-f__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-1929.33807214; Eh
	10-Oct-2024	/Principal_dataset/3d 3d-f-anion_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1927.68418250; Eh
	10-Oct-2024	/Principal_dataset/3d 3d-f-anion_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1927.71143604; Eh
	10-Oct-2024	/Principal_dataset/3d 3d-f-anion	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1926.84866935; Eh
	10-Oct-2024	/Principal_dataset/3d 3d-f	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1929.60656660; Eh
	10-Oct-2024	/Principal_dataset/3c 3c-f-cation_methanol__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1954.22896639; Eh

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