Table 5. Computed Equilibrium and Experimental Average Structural Parameters (pm) of PCl3F2 and PCl5.
| PCl3F2 |
PCl5 |
||||
|---|---|---|---|---|---|
| method | basis | re(PCleq)a | re(PFax)a | re(PCleq)a | re(PClax)a |
| CCSD(T) | VDZ | 202.85 | 163.57 | 204.97 | 214.94 |
| CCSD(T) | VTZ | 202.02 | 159.73 | 203.14 | 213.22 |
| CCSD(T) | VQZ | 201.11 | 159.74 | 202.14 | 212.59 |
| CCSD(T) | AVQZ | 201.06 | 159.95 | 202.14 | 212.73 |
| CCSD(T) | AWCVTZ | 201.23 | 159.84 | 202.40 | 213.03 |
| CCSD(T) | AWCVQZ | 200.42 | 159.52 | 201.46 | 212.08 |
| DKH2-CCSD(T) | AWCVTZ-DK | 201.22 | 159.89 | 202.43 | 213.03 |
| DKH2-CCSD(T) | AWCVQZ-DK | 200.40 | 159.56 | 201.49 | 212.08 |
| CCSDT | VDZ | 202.93 | 163.62 | 205.08 | 215.04 |
| CCSDT | VTZ | 202.07 | 159.75 | 203.21 | 213.30 |
| CCSDT(Q) | VDZ | 203.00 | 163.68 | 205.17 | 215.09 |
| CCSD(T)-F12b | CVTZ-F12 | 200.11 | 159.31 | 201.14 | 211.83 |
| CCSD(T)-F12b | CVQZ-F12 | 200.10 | 159.24 | 201.10 | 211.70 |
| best estimateb | 200.21 | 159.37 | 201.29 | 211.83 | |
| rg structurec | 200.5(3) | 159.6(2) | 202.3(3) | 212.7(3) | |
| rα structured | 201.7(3) | 212.4(3) | |||