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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 3 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	-836.706921; Eh
	2-Mar-2026	Compound 11 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	-1252.9080217; Eh
	2-Mar-2026	Compound 4 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	-875.9692667; Eh
	2-Mar-2026	Compound 9 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	-1252.9047869; 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
	2-Mar-2026	Compound 6 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	-875.963911; Eh
	2-Mar-2026	Compound 15 transition state between syn and anti conformation P	Chavez, Daniel; Cooksy, Andrew; Aguirre, Gerardo; Pearce, Harrison; Navarrette, Angelica; Ariaza, Fernanda	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RPBE1PBE	GENECP	-420.476987872; Eh
	6-Mar-2026	/fluronapthalene/anion/Cl1F_isomer_2_1 Cl1F_isomer_2_1	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-944.569476741; Eh
	6-Mar-2026	/fluronapthalene/anion/Cl1F_isomer_2_0 Cl1F_isomer_2_0	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	-	CBSB1	-944.570335728; Eh
	5-Mar-2026	Pt(110)-NH4OH adsorbed slab	BHATTACHARYA, LABANYA; Nesterenko, Artiom	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 02 2024 12:47:18) complex	Geometry optimization	DFT	-	-570.62254591; eV

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