Web Table 1. B3LYP/6-31G(d) energies and geometries

Web Table 1. B3LYP/6-31G(d) relative energies and geometries

X^a	Transition/ Equilibrium state	Total {relative) free energy, ΔG^‡^b	Digital Repository^c
	Reactants	-808.039391 (0.0) -808.040594	10042/to-2420 10042/to-2422
	TS1	-808.015938 (14.7)	10042/to-2419
	Product	-808.017009 (+14.0)	10042/to-2421
	Product-tautomer	-808.024816 (+9.1)	10042/to-2428
	Reactants	-2402.524326 (0.0)	10042/to-2427
	TS1, cis	-2402.505869 (11.6)	10042/to-2425
	TS1, trans	-2402.505649 (11.5)	10042/to-3575
	Intermediate	-2402.509427 (9.3)	10042/to-2431
^d	TS2, cis	-2402.499145 (15.8)	10042/to-2430
	Cis Product	-2402.514085 (6.4)	10042/to-2434

^aRequires a Java-enabled browser to view 3D models. Acquire the coordinates using the menu invoked with a right-button mouse click.^bCalculations were performed using Gaussian 09 (Rev A2) at the B3LYP/6-31G(d)/SCRF(CPCM) level specifying dichloromethane as solvent (Sn, cc-pVDZ-pp basis obtained from the Basis set exchange; D. Feller, J. Comp. Chem., 1996, 17, 1571-1586; K. L. Schuchardt, B. T. Didier, T. Elsethagen, L. Sun, V. Gurumoorthi, J. Chase, J. Li, and T. L. Windus, J. Chem. Inf. Model., 2007, 47, 1045-1052, DOI: 10.1021/ci600510j. The total energy was corrected for entropic and other thermal contributions and all solvation free energy terms and is shown as a free energy ΔG^‡ in kcal mol^-1 relative to reactants. ^cAn OAI-PMH compliant institutional data repository, providing access to full information about each system, including the total calculated energies via Gaussian checkpoint and logfile files, coordinates are in CML form, and the metadata conforms to the METS specifications. The repository links can be resolved as http://dx.doi.org/10042/to-24XY. ^dAIM (Atoms-in-Molecules) critical points, with ρ(r) for selected points (shown with a halo) shown as labels. Small red spheres are bond-critical points (BSPs), purple spheres are ring-critical points (with paths shown schematically only by straight lines).