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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Feb-2026	P2_OIA_4_Ph3P+_PPh3+_C36H30P2_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 6.0.1; RELEASE	Single point Minimum	DFT	-	-2068.25041869824872; Eh
	28-Feb-2026	P2_OIA_4_Ph3P+_PPh3+_C36H30P2_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 6.0.1; RELEASE	Geometry optimization	DFT	-	-2068.25040777056893; Eh
	28-Feb-2026	P2_OIA_3_PPh3_C18H15P_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 6.0.1; RELEASE	Geometry optimization	DFT	-	-1034.37647828000922; Eh
	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
	10-Oct-2024	/Principal_dataset/3g 3g-f-cation_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2314.52697762; Eh
	10-Oct-2024	/Principal_dataset/3g 3g-f_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2313.67880611; Eh
	10-Oct-2024	/Principal_dataset/3g 3g-f-cation_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2314.78491411; Eh
	10-Oct-2024	/Principal_dataset/3g 3g-f-anion_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2311.96370451; Eh
	10-Oct-2024	/Principal_dataset/3g 3g-f_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2313.93870395; Eh
	10-Oct-2024	/Water-assisted_tautomerism/SP 1I4_SP	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	-	AutoAux	-2391.70639079; Eh

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