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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Mar-2026	syn-TS2	Ni, Shao-Fei	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	6-31G(D)	-896.194099865; Eh
	17-Mar-2026	/opt + freq CNLut_ra opt	Limburg, Bart; Dmitriev, Igor	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM062X	JUN-CC-PVDZ	-419.140691075; Eh
	17-Mar-2026	/single points CNLut_ra SP	Limburg, Bart; Dmitriev, Igor	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UM062X	JUN-CC-PVTZ	-419.2421398; Eh
	25-Mar-2026	/Au-1_and_Au-4_RXN_pathways/I1/Au-1/displacement_back displacement_back	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	-2522.26993422; Eh
	25-Mar-2026	/Au-6 Au-6	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,P) 6-31G(D) 6-31+G(D) GEN	-1781.70946843; Eh
	25-Mar-2026	/Au-7 Au-7	Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-1609.6292269; Eh
	25-Mar-2026	/Au-3 Au-3	Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-1589.7830302; Eh
	25-Mar-2026	/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	Single point Structure	RwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-1647.7270417; Eh
	25-Mar-2026	/HTS AuCl2_CSD_AZIPOP_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	-1953.911857; Eh
	25-Mar-2026	/HTS AuCl2_CSD_AYUCOO_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	-1810.2527392; Eh

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