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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Mar-2026	Compound 1 syn 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	-837.2822115; Eh
	2-Mar-2026	Compound 5 syn 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	-837.2785642; Eh
	2-Mar-2026	Compound 13 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	-1669.1118519; Eh
	2-Mar-2026	Compound 9 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	-1252.9062777; Eh
	2-Mar-2026	Compound 7 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	-1252.912505; Eh
	5-Mar-2026	TSIVs_S_isomer_sp	Schmoltzi, Lisa; Kästner, Johannes	TURBOMOLE; 7.7.1	Single point	U-DFT	def2-TZVP	-5368.985339042; Eh
	5-Mar-2026	2-Naphthylcarbaldehyde_opt	Schmoltzi, Lisa; Kästner, Johannes	TURBOMOLE; 7.7.1	Single point Minimum	U-DFT	def2-mSVP	-498.1167710795; Eh
	5-Mar-2026	IIIai_opt	Schmoltzi, Lisa; Kästner, Johannes	TURBOMOLE; 7.7.1	Single point Minimum	U-DFT	def2-mSVP	-5360.399816974; Eh
	5-Mar-2026	IIIbi_opt	Schmoltzi, Lisa; Kästner, Johannes	TURBOMOLE; 7.7.1	Single point Minimum	U-DFT	def2-mSVP	-5360.423891441; Eh
	5-Mar-2026	IIIs_opt	Schmoltzi, Lisa; Kästner, Johannes	TURBOMOLE; 7.7.1	Single point Minimum	U-DFT	def2-mSVP	-5360.420049090; Eh

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