Table 4.
CCSD/TZVP ΔHf values with and without 2nd order DKH relativistic correction CuXn complexes.
| CCSD/TZVP | CCSD/TZVP w/ DKH | ||||
|---|---|---|---|---|---|
| Entry | ΔHf (exp) | ΔHf | Error | ΔHf | Error |
| 1Cu2 | 113.8 | 128.43 | -14.6 | 125.6 | -11.8 |
| 1CuH | 65.9 | 79.05 | -13.2 | 76.4 | -10.5 |
| 2CuO | 76.5 | 91.17 | -14.7 | 89.0 | -12.5 |
| 1CuOH | 28.7 | 38.83 | -10.1 | 37.3 | -8.6 |
| 1CuCl | 19.3 | 31.88 | -12.6 | 31.5 | -12.2 |
| 2CuCl2 | -9 | 12.75 | -21.8 | 5.3 | -14.3 |
| 1CuF | -3.2 | 13.17 | -16.4 | 12.8 | -16.0 |
| 2CuF2 | -66 | -40.47 | -25.5 | -47.7 | -18.3 |
| 2CuS | 75.1 | 95.56 | -20.5 | 96.2 | -21.1 |
| Average Unsigned Error | --- | 16.6 | --- | 13.9 | |
| RMSD | --- | 4.7 | --- | 3.7 | |