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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/3k 3k-f-cation_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1853.01683765; Eh
	10-Oct-2024	/Principal_dataset/3k 3k-f-anion_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1850.31542282; Eh
	10-Oct-2024	/Principal_dataset/3k 3k-f-anion_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1850.24732784; Eh
	10-Oct-2024	/Principal_dataset/3k 3k-f_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1852.28835492; Eh
	10-Oct-2024	/Principal_dataset/3j 3j-f-cation_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2175.77563239; Eh
	10-Oct-2024	/Principal_dataset/3j 3j-f-anion_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2172.98160276; Eh
	10-Oct-2024	/Principal_dataset/3j 3j-f__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-2174.88928280; Eh
	10-Oct-2024	/Principal_dataset/3j 3j-f-cation_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2176.03453367; Eh
	10-Oct-2024	/Principal_dataset/3j 3j-f-anion_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2173.17615430; Eh
	10-Oct-2024	/Principal_dataset/3j 3j-f-cation_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2175.94460015; Eh

Results 384721-384730 of 397032 (Search time: 0.236 seconds).