Web Table 2. B3LYP/cc-pVDZ(-pp) energies and geometries for M=Zn,Sn.

Metal-Ligand^a	Transition/ Equilibrium state	Relative free energy, kcal mol^-1 {Barrier} (Solvation barrier/relative)^b	Digital Repository^c	Data DOI
Zn TFA	Reactants	0 {0.0} (0.0); 0 {0.0} (0.0)	10042/to-1435 10042/to-1557	10.14469/ch/1410 10.14469/ch/1532
Zn TFA Zn OTf	TS1	0.0 {17.0} (17.4/0.0); 0.0 {16.1} (17.4/0.0)	10042/to-1418 10042/to-1562	10.14469/ch/1393 10.14469/ch/1537
Zn TFA Zn OTf	TS2	16.4 (25.5/8.1); 16.2 (23.5/6.1)	10042/to-1423 10042/to-1446	10.14469/ch/1398 10.14469/ch/1421
Zn TFA Zn OTf	TS3	-2.0 (12.8/-4.6); -1.3 (11.9/-5.6)	10042/to-1463 10042/to-1470	10.14469/ch/1438 10.14469/ch/1445
Zn TFA Zn OTf	TS4	4.6 (12.8/-4.6); 3.8 (8.2/-8.9)	10042/to-1496 10042/to-1467 10042/to-1563	10.14469/ch/1471 10.14469/ch/1442 10.14469/ch/1538
Zn OTf	TS6	-15.9	10042/to-1628	10.14469/ch/1603
Sn TFA Sn OTf	Reactants	0 {0.0} (0.0); 0 {0.0} (0.0)	10042/to-1434 10042/to-1445	10.14469/ch/1409 10.14469/ch/1420
Sn TFA Sn OTf	TS1	0.0 {21.0} (19.6/0.0); 0.0 {20.3} (20.4/0.0)	10042/to-1495 10042/to-1536 10042/to-1564	10.14469/ch/1470 10.14469/ch/1511 10.14469/ch/1539
Sn TFA Sn OTf	TS2	19.8 (34.5/14.8); 17.0 (31.9/11.5)	10042/to-1439 10042/to-1447	10.14469/ch/1414 10.14469/ch/1422
Sn TFA Sn OTf	TS3	2.6 (20.5/0.9); 4.7 (20.6/0.2)	10042/to-1494 10042/to-1555	10.14469/ch/1469 10.14469/ch/1530
Sn TFA Sn OTf	TS4	10.2 (21.4/1.8); 6.0 (15.3/-5.1)	10042/to-1549 10042/to-1565	10.14469/ch/1524 10.14469/ch/1540
From TS1 From TS2 From TS3	Products	18.9; 0.0 13.3	10042/to-1441 10042/to-1442 10042/to-1440	10.14469/ch/1416 10.14469/ch/1417 10.14469/ch/1415

^aRequires a Javascript-enabled browser to view 3D models.^bCalculations were performed at the B3LYP/cc-pVDZ level (pseudopotential basis sets for the metal atoms) 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 thermal contributions and is reported in Hartree, with relative energies in ΔG in kcal/mol. Solvation corrections were done at the SCRF/CPCM level and the gas-phase optimized geometry, specifying dichloroethane as solvent. For systems with a dipole moment greater than 12 Debye (TS4 only), re-optimization of this geometry lowers the energy by a further ~2 kcal/mol. ^cAn OAI-PMH compliant institutional data repository, providing access to full information about each system, including a checkpoint and logfile file for Gaussian, coordinates in CML form, and METS-based metadata. ^dTFA = trifluoroacetate, OTf = trifluoromethanesulfonate.