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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/3j 3j-f_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2175.19341446; Eh
	10-Oct-2024	/Principal_dataset/3j 3j-f-anion	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2172.37822581; Eh
	10-Oct-2024	/Principal_dataset/3j 3j-f_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2175.11071964; Eh
	10-Oct-2024	/Principal_dataset/3h 3h-f-cation_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2773.98694036; Eh
	10-Oct-2024	/Principal_dataset/3h 3h-f-anion_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2771.21226179; Eh
	10-Oct-2024	/Principal_dataset/3h 3h-f_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2773.13924970; Eh
	10-Oct-2024	/Principal_dataset/3h 3h-f-cation__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-2773.68536740; Eh
	10-Oct-2024	/Principal_dataset/3h 3h-f-anion_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2771.41941480; Eh
	10-Oct-2024	/Principal_dataset/3h 3h-f-cation_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2774.25525670; Eh
	10-Oct-2024	/Principal_dataset/3h 3h-f-cation	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2773.87701006; Eh

Results 384731-384740 of 397032 (Search time: 0.244 seconds).