Web Table 1. B3LYP/cc-pVDZ(-pp) energies and geometries for M=Cu, Ag, Au.

Web Table 1. B3LYP/cc-pVDZ(-pp) relative energies and geometries for M=Cu, Ag, Au.

Metal-Ligand^a	Transition/ Equilibrium state	Relative free energy {ΔG^‡}^b	Digital Repository^c	Data DOI
Ag TFA Ag OTf	Reactants	{0.0}; {0.0}	10042/to-1409 10042/to-1438	10.14469/ch/1384 10.14469/ch/1413
Ag TFA Chair Ag TFA boat AgOTf Chair	TS1	0.0 {18.1}; 4.4 {22.6} 0.0 {19.6}	10042/to-1408 10042/to-1421 10042/to-1432	10.14469/ch/1383 10.14469/ch/1396 10.14469/ch/1407
Ag-TFA	TS2	12.1; 11.3	10042/to-1410 10042/to-1437	10.14469/ch/1385 10.14469/ch/1412
Ag TFA boat Ag TFA chair AgOTf boat	TS3	1.0; 1.1 0.8	10042/to-1412 10042/to-1417 10042/to-1436	10.14469/ch/1387 10.14469/ch/1392 10.14469/ch/1411
Ag TFA AgOTf	TS4	13.6; 12.2	10042/to-1462 10042/to-1464	10.14469/ch/1437 10.14469/ch/1439
Ag TFA AgOTf	TS5	2.4; 5.7	10042/to-1422 10042/to-1472	10.14469/ch/1397 10.14469/ch/1447
Cu TFA	Reactants	{0.0}	10042/to-1486	10.14469/ch/1461
Cu TFA	TS1	0.0 {26.7}	10042/to-1483	10.14469/ch/1458
Cu TFA	TS2	12.5	10042/to-1488	10.14469/ch/1463
Cu TFA	TS3	2.4	10042/to-1485	10.14469/ch/1460
Au TFA	Reactants	{0.0}	10042/to-1477	110.14469/ch/1452
Au TFA	TS1	0.0 {12.2}	10042/to-1474	10.14469/ch/1449
Au TFA	TS2	15.2	10042/to-1481	110.14469/ch/1456
Au TFA	TS3	5.4	10042/to-1476	110.14469/ch/1451
Au TFA	TS4	11.9	10042/to-1482	10.14469/ch/1457

^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 as shown as a free energy ΔG^‡ in kcal/mol., relative to TS1 or {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. ^dTFA = trifluoroacetate, OTf = trifluoromethanesulfonate.