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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Mar-2026	/HTS AuCl2_CSD_DONHEU_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	-1844.46513; Eh
	25-Mar-2026	/HTS AuCl2_CSD_DONYEN_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	-1858.8845512; Eh
	25-Mar-2026	/HTS AuCl2_CSD_DOFVEB_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	-1841.6156367; Eh
	25-Mar-2026	/HTS AuCl2_CSD_DOTRAH_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 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN	-2335.0929694; Eh
	25-Mar-2026	/HTS AuCl2_CSD_DOTWEQ_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	-2240.9655408; Eh
	25-Mar-2026	/HTS AuCl2_CSD_GAYCAN_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	-2394.0009906; Eh
	25-Mar-2026	/HTS AuCl2_CSD_GEMQUN_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	-2019.2112828; Eh
	25-Mar-2026	/HTS AuCl2_CSD_GASFAI_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 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN	-1945.0447038; Eh
	25-Mar-2026	/HTS AuCl2_CSD_GASDOU_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	-4105.2780429; Eh
	25-Mar-2026	/HTS AuCl2_CSD_GENTEZ_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	-1842.5744054; Eh

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