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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-May-2026	/Dimer Structures - Conformational Study/6MCC_Amine (2r) 6MCC-Amine (2r) - Center of cluster 5	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	wb97xd	6-311G(D,P)	-1378.12011482; Eh
	13-May-2026	/6MCCs/Substituent_number (2a-2p)/6MCC_DiMethyl_SS (2h) ts1conc	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	wb97xd	6-311G(D,P)	-1245.93811525; Eh
	13-May-2026	/6MCCs/Substituent_number (2a-2p)/6MCC_DiMethyl_SR (2d) a1_ts2rop	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	wb97xd	6-311G(D,P)	-1706.30133687; Eh
	13-May-2026	/6MCCs/Substituent_number (2a-2p)/6MCC_TriMethyl (2k) a1_ts1conc	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	wb97xd	6-311G(D,P)	-1285.27189058; Eh
	13-May-2026	/6MCCs/Substituent_nature (2q-2ab, 2am)/6MCC_OTs (2q) ts2prop	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	wb97xd	6-311G(D,P)	-3337.30936593; Eh
	13-May-2026	/7MCCs/7MCC_Me_alpha (3c) ts1conc	Villar-Yanez, Alba	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	wb97xd	6-311G(D,P)	-1245.92454948; Eh
	13-May-2026	/7MCCs/7MCC_Methyl (3b) ts1conc	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	wb97xd	6-311G(D,P)	-1245.91885471; Eh
	13-May-2026	/5MCCs/5MCC (1a) ts5rop	Villar-Yanez, Alba	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	wb97xd	6-311G(D,P)	-2497.60015671; Eh
	13-May-2026	/6MCCs/Bicyclic_Carbonates (2ac-2ai)/Bicyc_Me_OTMS (2af) a1_ts1conc	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	wb97xd	6-311G(D,P)	-1846.63392248; Eh
	13-May-2026	/6MCCs/Bicyclic_Carbonates (2ac-2ai)/Bicyc_Me_OTMS (2af) a2_ts1conc	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	wb97xd	6-311G(D,P)	-1846.61990709; Eh

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