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

Metal-Liganda Transition/
Equilibrium state		 Relative free energy, kcal mol-1
{Barrier} (Solvation barrier/relative)b		 Digital
Repositoryc		 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.