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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Mar-2026	anti-P1	Ni, Shao-Fei	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-31G(D)	-806.358150161; Eh
	13-Mar-2026	syn-TS4	Ni, Shao-Fei	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	6-31G(D)	-906.697681474; Eh
	13-Mar-2026	anti-TS4	Ni, Shao-Fei	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	6-31G(D)	-1007.11535058; Eh
	25-Mar-2026	/Au-1_and_Au-4_RXN_pathways/I2_CScoupled_product/Au-4/displacement_backward displacement_backward	Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31+G(D) 6-31G(D,P) 6-31G(D) GEN	-2882.88376798; Eh
	25-Mar-2026	/Au-1_and_Au-4_RXN_pathways/I2_CScoupled_product/Au-4/displacement_foward displacement_foward	Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31+G(D) 6-31G(D,P) 6-31G(D) GEN	-2882.92311482; Eh
	25-Mar-2026	/Au-1_and_Au-4_RXN_pathways/I3/Au-4/displacement_backwards displacement_backwards	Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31+G(D) 6-31G(D,P) 6-31G(D) GEN	-2882.87457182; Eh
	25-Mar-2026	/Au-1_and_Au-4_RXN_pathways/I3/Au-1/displacement_backward displacement_backward	Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31+G(D) 6-31G(D,P) 6-31G(D) GEN	-2521.83049307; Eh
	25-Mar-2026	/Au-1_and_Au-4_RXN_pathways/I3/Au-1/displacement_foward displacement_foward	Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31+G(D) 6-31G(D,P) 6-31G(D) GEN	-2521.82300911; Eh
	25-Mar-2026	/Au-1_and_Au-4_RXN_pathways/I2_CScoupled_product/Au-4/TS TS	Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	RwB97XD	LANL2DZ 6-31+G(D) 6-31G(D,P) 6-31G(D) GEN	-2882.86020765; Eh
	25-Mar-2026	/Au-1_and_Au-4_RXN_pathways/I2_CScoupled_product/Au-1/TS TS	Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RwB97XD	LANL2DZ 6-31+G(D) 6-31G(D,P) 6-31G(D) GEN	-2521.80406105; Eh

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