Web Table 2. Calculated transition states and NCI surfaces for formation of 4a and 7a

Web Table 2. Calculated transition states and NCI surfaces for formation of 4a and 7a. Download as ZIP.

^aRequires a Java-enabled browser to view 3D models. NCI surfaces obtained using the NICPlot program. Geometries optimized at the ωB97XD/6-311G(d,p)/SCRF(CPCM,solvent=chloroform) level. Full details available via the link to the digital repository entry. ^bkcal mol^-1.

System^a	Energy, ΔG₂₉₈^b	Digital repository Identifier
	0.0	10042/to-8399
	0.2	10042/to-9255
	0.0	10042/to-8503
	-0.70	10042/to-9256