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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-cation_methanol__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1930.23741902; Eh
	10-Oct-2024	/Principal_dataset/3d 3d-f_methanol__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1929.39884427; Eh
	10-Oct-2024	/Principal_dataset/3d 3d-f_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1929.39111874; Eh
	10-Oct-2024	/Principal_dataset/3d 3d-f-anion__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-1926.60083159; Eh
	10-Oct-2024	/Principal_dataset/3c 3c-f__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-1953.33691355; Eh
	10-Oct-2024	/Principal_dataset/3c 3c-f-anion_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1951.61817378; Eh
	10-Oct-2024	/Principal_dataset/3c 3c-f_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1953.58910015; Eh
	10-Oct-2024	/Principal_dataset/3d 3d-f_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1929.66424415; Eh
	10-Oct-2024	/Principal_dataset/3d 3d-f_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1929.66196945; Eh
	10-Oct-2024	/Principal_dataset/3b 3b-f-anion_methanol__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1852.27808158; Eh

Results 384761-384770 of 397032 (Search time: 0.238 seconds).