Table 2. Computed and Semiexperimental Equilibrium Geometries (pm, deg) of PX2 (X = H, F) and PH3 as Well as Experimental Equilibrium Geometries (pm, deg) of PH3.
| PH2 |
PF2 |
PH3 |
|||||
|---|---|---|---|---|---|---|---|
| methoda | basis | re(PH)b | θe(HPH)b | re(PF)b | θe(FPF)b | re(PH) | θe(HPH) |
| CCSD(T) | VDZ | 143.06 | 91.714 | 162.57 | 98.894 | 142.54 | 93.358 |
| CCSD(T) | VTZ | 141.99 | 91.840 | 158.39 | 98.657 | 141.56 | 93.505 |
| CCSD(T) | VQZ | 141.86 | 91.871 | 158.12 | 98.427 | 141.47 | 93.554 |
| CCSD(T) | V5Z | 141.83 | 91.878 | 157.96 | 98.350 | 141.44 | 93.560 |
| CCSD(T) | V6Z | 141.82 | 91.878 | 157.90 | 98.300 | 141.44 | 93.561 |
| CCSD(T) | AWCVTZ | 141.67 | 91.761 | 158.18 | 98.239 | 141.27 | 93.426 |
| CCSD(T) | AWCVQZ | 141.57 | 91.812 | 157.76 | 98.320 | 141.17 | 93.487 |
| CCSD(T) | AWCV5Z | 141.53 | 91.813 | 157.57 | 98.321 | 141.14 | 93.492 |
| DKH2-CCSD(T) | AWCVTZ-DK | 141.67 | 91.695 | 158.23 | 98.258 | 141.27 | 93.339 |
| DKH2-CCSD(T) | AWCVQZ-DK | 141.57 | 91.745 | 157.81 | 98.338 | 141.17 | 93.399 |
| DKH2-CCSD(T) | AWCV5Z-DK | 141.54 | 91.746 | 157.62 | 98.338 | 141.14 | 93.404 |
| CCSDT | VDZ | 143.11[.11] | 91.695[.695] | 162.66[.66] | 98.887[.888] | 142.57 | 93.344 |
| CCSDT | VTZ | 142.03[.03] | 91.825[.825] | 158.43[.43] | 98.647[.649] | 141.59 | 93.496 |
| CCSDT | VQZ | 141.90[.90] | 91.862[.862] | 158.15[.14] | 98.417[.419] | 141.50 | 93.550 |
| CCSDT | V5Z | 141.87[.87] | 91.871[.871] | 157.99[.99] | 98.339[.341] | 141.47 | 93.558 |
| CCSDT | V6Z | 141.86[.86] | 91.872[.872] | c | c | c | c |
| CCSDT(Q) | VDZ | 143.11 | 91.685 | 162.74 | 98.911 | 142.58 | 93.332 |
| CCSDT(Q) | VTZ | 142.04 | 91.806 | 158.50 | 98.669 | 141.60 | 93.474 |
| CCSDT(Q) | VQZ | 141.92 | 91.839 | c | c | 141.51 | 93.524 |
| CCSDTQ | VDZ | 143.11 | 91.684 | 162.72 | 98.908 | 142.58 | 93.331 |
| CCSDTQ | VTZ | 142.04 | 91.804 | c | c | 141.60 | 93.473 |
| CCSD(T)-F12b | CVTZ-F12 | 141.55 | 91.747 | 157.55 | 98.291 | 141.15 | 93.454 |
| CCSD(T)-F12b | CVQZ-F12 | 141.53 | 91.807 | 157.50 | 98.304 | 141.13 | 93.489 |
| best estimatea | 141.57 | 91.72 | 157.67 | 98.34 | 141.17 | 93.38 | |
| semiexperimentala | 141.636(8) | 91.686(13) | 157.612(2) | 98.338(2) | 141.195 | 93.378 | |
| semiexperimentala,d | 141.612(2) | 91.706(3) | 141.185 | 93.383 | |||
| experimentale | 141.1607(83) | 93.4184(95) | |||||
| experimentale,f | 141.1785(57) | 93.4252(68) | |||||
a
See text.
b
Decimal places in square brackets refer to the corresponding UHF-CCSDT results (see text).
c
Not calculated.
d
Values evaluated for PD2 and PD3, respectively.
e
Reference (71).
f
Values determined for PD3.