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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Oct-2024	/Other_optimizations 3a-f-anion_dmso_RI-SCS-MP2	Nesterov, Dmytro	Orca; 5.0.3; RELEASE	Geometry optimization	RI-SCS-MP2	aug-cc-pVTZ; aug-cc-pVQZ/C	-2305.15524967; Eh
	10-Oct-2024	/Other_optimizations 3a-f-cation_dmso_RI-MP2	Nesterov, Dmytro	Orca; 5.0.3; RELEASE	Geometry optimization	RI-MP2	cc-pVTZ; cc-pVQZ/C	-2307.97932672; Eh
	10-Oct-2024	/Principal_dataset/3n 3n-f_methanol__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1662.69166157; Eh
	10-Oct-2024	/Principal_dataset/3m 3m-f-cation_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1932.66007046; Eh
	10-Oct-2024	/Principal_dataset/3o 3o-f-cation_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1781.58221515; Eh
	10-Oct-2024	/Principal_dataset/3n 3n-f-cation_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1663.74652972; Eh
	10-Oct-2024	/Principal_dataset/3n 3n-f-anion_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1660.95821450; Eh
	10-Oct-2024	/Water-assisted_tautomerism 1TS2	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	-	-	-2391.25735690; Eh
	10-Oct-2024	/Water-assisted_tautomerism 1TS1	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	-	-	-2391.23237050; Eh
	2-Mar-2026	Compound 1 anti conformation B3LYP pcJ2	Chavez, Daniel; Cooksy, Andrew; Aguirre, Gerardo; Pearce, Harrison; Navarrette, Angelica; Ariaza, Fernanda	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	GENECP	-837.2808413; Eh

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