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. 2019 Jun 10;123(26):5600–5612. doi: 10.1021/acs.jpca.9b04406

Table 4. Computed and Semiexperimental Equilibrium as Well as Experimental Effective Ground-State Structures (pm) of PH3F2 and PF5 and Experimental Equilibrium and Mean Internuclear Distances (pm) in PF5.

    PH3F2
 PF5
method basis re(PHeq)a re(PFax)a re(PFeq)a re(PFax)a
CCSD(T) VDZ 139.89 167.02 157.29 160.82
CCSD(T) VTZ 138.82 164.14 153.89 157.73
CCSD(T) VQZ 138.78 164.33 153.68 157.64
CCSD(T) AVQZ 138.80 164.72 153.74 157.72
CCSD(T) AWCVTZ 138.49 164.68 153.57 157.64
CCSD(T) AWCVQZ 138.46 164.27 153.25 157.32
DKH2-CCSD(T) AWCVTZ-DK 138.43 164.73 153.56 157.64
DKH2-CCSD(T) AWCVQZ-DK 138.40 164.32 153.24 157.31
CCSDT VDZ 139.92 167.06 157.33 160.86
CCSDT VTZ 138.84 164.16 153.90 157.74
CCSDT(Q) VDZ 139.93 167.11 157.40 160.92
CCSD(T)-F12b CVTZ-F12 138.46 164.03 153.10 157.12
CCSD(T)-F12b CVQZ-F12 138.45 164.00 153.06 157.08
best estimateb   138.42 164.12 153.13 157.15
semiexperimentalb   138.38(10) 164.15(10) 153.10(10) 157.14(10)
experimentalc       152.9(3) 157.6(3)
experimentald       153.0 157.6
r0 structuree   139.4(2) 164.68(2) 153.43(30)f 157.46(30)f
rg structureg       153.4(4) 157.7(5)
a

Subscripts eq and ax refer to equatorial and axial ligands, respectively.

b

See text.

c

Reference (26).

d

Reference (28).

e

References (7) and (8) for PH3F2 and ref (12) for PF5.

f

Estimate of uncertainties from ref (95).

g

Reference (27).