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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/3i 3i-f-anion_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2173.19785590; Eh
	10-Oct-2024	/Principal_dataset/3h 3h-f_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2773.38616845; Eh
	10-Oct-2024	/Principal_dataset/3i 3i-f_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2175.11542501; Eh
	10-Oct-2024	/Principal_dataset/3f 3f-f-anion_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1966.70360167; Eh
	10-Oct-2024	/Principal_dataset/3g 3g-f-anion__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-2310.89366805; Eh
	10-Oct-2024	/Principal_dataset/3g 3g-f-anion_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2311.98482883; Eh
	10-Oct-2024	/Principal_dataset/3g 3g-f__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-2313.63148155; Eh
	10-Oct-2024	/Principal_dataset/3f 3f-f-anion	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; AutoAux	-1964.31096956; Eh
	10-Oct-2024	/Principal_dataset/3g 3g-f-anion_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2312.00001141; Eh
	10-Oct-2024	/Principal_dataset/3g 3g-f_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2313.94859928; Eh

Results 384071-384080 of 397199 (Search time: 0.206 seconds).