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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Mar-2026	/Au-1_and_Au-4_RXN_pathways/MISC/NAC_disulfide NAC_disulfide	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	6-31+G(D) 6-31G(D,P) 6-31G(D) GEN	-1747.77690839; Eh
	25-Mar-2026	/Au-1_and_Au-4_RXN_pathways/MISC/NAC_ligand/SH_COOH SH_COOH	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	6-31+G(D) 6-31G(D,P) 6-31G(D) GEN	-874.481441906; Eh
	25-Mar-2026	/Au-1_and_Au-4_RXN_pathways/MISC/NAC_ligand/SH_COO- SH_COO-	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	6-31+G(D) 6-31G(D,P) 6-31G(D) GEN	-874.012525342; Eh
	25-Mar-2026	/Au-1_and_Au-4_RXN_pathways/MISC/NAC_ligand/S-_COOH S-_COOH	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	6-31+G(D) 6-31G(D,P) 6-31G(D) GEN	-874.004746805; Eh
	25-Mar-2026	/Au-1_and_Au-4_RXN_pathways/R/Au-4 Au-4	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	-2008.82721518; Eh
	25-Mar-2026	/Au-1_and_Au-4_RXN_pathways/R/Au-1 Au-1	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	-1647.76927414; Eh
	25-Mar-2026	/HTS AuCl2_CSD_ADODUW_02_a	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	-2422.4827008; Eh
	25-Mar-2026	/HTS AuCl2_CSD_ADODOQ_02_a	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	-2343.87081; Eh
	25-Mar-2026	/HTS AuCl2_CSD_ACOCIG_02_a	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	-2319.662061; Eh
	25-Mar-2026	/HTS AuCl2_CSD_BIWBAN_02_b	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	-2259.8641618; Eh

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