4. Two-center copper SMMs: PATFIA (without ferrocene group, see Figure ), CITLAT, and BISDOW. The geometries (optimized with ωB97X-D/cc-pVTZ for the triplet state) were taken from Ref . Triplet ωB97X-D/cc-pVTZ geometry of CUAQAC02 is given in the SI. The EOM-SF-CCSD calculations of SMMs were carried out using single precision for CCSD, the intermediates, and EOM iterations , and with the Cholesky decomposition of ERIs (threshold of 10 -2 ). Most of EOM-SF-CCSD calculations were performed with cc-pVDZ basis set; one single point calculation was also evaluated with cc-pVTZ basis set for PATFIA.