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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/3h 3h-f_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2773.14776463; 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/3i 3i-f_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2174.94251326; 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	/NMR 3a-f-cation_dmso_NMR	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	-	-2316.72617271; Eh
	10-Oct-2024	/Other_optimizations 3a-f-cation__14H2O	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	-	-	-3385.02653871; Eh
	10-Oct-2024	/NMR TMS_dmso_NMR	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	-	-449.33946026; Eh
	10-Oct-2024	/NMR TMS_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	-	-	-449.11822000; Eh
	2-Mar-2026	Compound 13 syn conformation PBE pcJ2	Chavez, Daniel; Cooksy, Andrew; Aguirre, Gerardo; Pearce, Harrison; Navarrette, Angelica; Ariaza, Fernanda	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RPBE1PBE	GENECP	-1669.1103189; Eh
	2-Mar-2026	Compound 14 syn conformation PBE pcJ2	Chavez, Daniel; Cooksy, Andrew; Aguirre, Gerardo; Pearce, Harrison; Navarrette, Angelica; Ariaza, Fernanda	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RPBE1PBE	GENECP	-1708.3640126; Eh

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