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. 2021 May 3;60(10):7399–7412. doi: 10.1021/acs.inorgchem.1c00640

Table 2. Evaluation of Optimized Geometries Obtained with Different Functionals Showing the Cu–SCys112 Distance and the Relative DLPNO-CCSD(T) Single Point Energiesa.

  Cu–S (Å) ΔE (kcal/mol)
BP86 2.16 2.55
TPSS 2.16 0.81
B3LYP 2.18 0.61
TPSSh 2.16 0
a

The TPSSh geometry provides the lowest DLPNO-CCSD(T) energy.