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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/3b 3b-f_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1854.22861514; Eh
	10-Oct-2024	/Principal_dataset/3b 3b-f-anion__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-1851.43445525; Eh
	10-Oct-2024	/Principal_dataset/3b 3b-f-anion_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1852.52386869; Eh
	10-Oct-2024	/Principal_dataset/3b 3b-f__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-1854.17432693; Eh
	10-Oct-2024	/Principal_dataset/3b 3b-f-anion_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1852.51224571; Eh
	10-Oct-2024	/Principal_dataset/3b 3b-f-anion	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1851.67451370; Eh
	10-Oct-2024	/Principal_dataset/3b 3b-f	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1854.33019410; Eh
	2-Mar-2026	Compound 11 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	-1253.5759016; Eh
	2-Mar-2026	Compound 6 anti 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	-875.9677797; Eh
	2-Mar-2026	Compound 5 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	-836.7014508; Eh

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