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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-cation_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2176.03023295; Eh
	10-Oct-2024	/Principal_dataset/3i 3i-f-cation_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2175.95792508; Eh
	10-Oct-2024	/Principal_dataset/3i 3i-f-anion	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2172.37779183; Eh
	10-Oct-2024	/Principal_dataset/3i 3i-f_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2175.19240457; Eh
	10-Oct-2024	/Principal_dataset/3i 3i-f-anion_methanol__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2172.99319600; Eh
	10-Oct-2024	/Principal_dataset/3h 3h-f_methanol__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2773.14965966; Eh
	10-Oct-2024	/Principal_dataset/3h 3h-f__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-2773.09205267; Eh
	10-Oct-2024	/Principal_dataset/3h 3h-f-cation_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2774.20649964; Eh
	10-Oct-2024	/Principal_dataset/3h 3h-f-anion_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2771.43212808; Eh
	10-Oct-2024	/Principal_dataset/3h 3h-f_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2773.37224633; Eh

Results 384061-384070 of 397199 (Search time: 0.246 seconds).