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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/3o 3o-f-anion_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1778.55777951; Eh
	10-Oct-2024	/Principal_dataset/3o 3o-f-anion_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1778.52991258; Eh
	10-Oct-2024	/Principal_dataset/3o 3o-f-cation__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-1781.03340471; Eh
	10-Oct-2024	/Principal_dataset/3o 3o-f-anion__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-1777.68925589; Eh
	10-Oct-2024	/Principal_dataset/3o 3o-f-cation_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1781.58442838; Eh
	10-Oct-2024	/Principal_dataset/3o 3o-f-cation_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1780.68454989; Eh
	10-Oct-2024	/Principal_dataset/3o 3o-f-cation	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1781.24246747; Eh
	10-Oct-2024	/Principal_dataset/3o 3o-f-anion	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1777.90843316; Eh
	10-Oct-2024	/Principal_dataset/3m 3m-f-cation_methanol__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1932.38616683; Eh
	10-Oct-2024	/Principal_dataset/3m 3m-f-cation_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1932.38878924; Eh

Results 384021-384030 of 397199 (Search time: 0.212 seconds).