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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Jul-2026	/Untruncated catalyst models for entry 1 Untrcunated Ir-catalyzed entry 1 fragmentation	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	b3lyp	DEF2SVP	-2789.49400082; Eh
	1-Jul-2026	/Untruncated catalyst models for entry 1 Untruncated Ir-catalyzed entry 1 reactant	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	b3lyp	DEF2SVP	-2789.45964260; Eh
	1-Jul-2026	/Structure for truncated Ir-catalyzed entry 1 to entry 4 Ir-catalyzed entry4 TS1	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	b3lyp	DEF2SVP	-1399.05031283; Eh
	1-Jul-2026	/Untruncated catalyst models for entry 1 Untruncated Ir-catalyzed entry 1 TS1	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	b3lyp	DEF2SVP	-2789.43660496; Eh
	1-Jul-2026	/Untruncated catalyst models for entry 1 Untruncated Ir-catalyzed entry 1 TS2	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	b3lyp	DEF2SVP	-2789.45381474; Eh
	1-Jul-2026	/Structure for truncated Ir-catalyzed entry 1 to entry 4 Ir-catalyzed entry4 TS2	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	-	DEF2SVP	-1399.08006986; Eh
	1-Jul-2026	/No metal system entry3 Metal-free beta-lactone	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	b3lyp	DEF2SVP	-729.004573379; Eh
	1-Jul-2026	/No metal system entry3 Metal-free fragmentation	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	b3lyp	DEF2SVP	-728.963114328; Eh
	1-Jul-2026	/No metal system entry3 Metal-free TS2	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	b3lyp	DEF2SVP	-728.928390103; Eh
	1-Jul-2026	/No metal system entry3 Metal-free TS1	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	b3lyp	DEF2SVP	-728.893898075; Eh

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