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

Table 1. Computed and Experimental Equilibrium Bond Lengths (pm) in PX (X = H, F, Cl).

    PH PF PCl
methoda basis re(PH)b re(PF)b re(PCl)b
CCSD(T) VDZ 143.78 164.16 205.53
CCSD(T) VTZ 142.58 159.69 203.33
CCSD(T) VQZ 142.40 159.41 202.38
CCSD(T) V5Z 142.36 159.28 202.08
CCSD(T) V6Z 142.35 159.22 201.95
CCSD(T) AWCVTZ 142.23 159.59 202.88
CCSD(T) AWCVQZ 142.11 159.10 201.74
CCSD(T) AWCV5Z 142.07 158.89 201.46
DKH2-CCSD(T) AWCVTZ-DK 142.24 159.65 202.93
DKH2-CCSD(T) AWCVQZ-DK 142.12 159.16 201.79
DKH2-CCSD(T) AWCV5Z-DK 142.09 158.95 201.51
CCSDT VDZ 143.84[.84] 164.26[.26] 205.69[.68]
CCSDT VTZ 142.63[.63] 159.76[.75] 203.47[.47]
CCSDT VQZ 142.46[.46] 159.46[.46] 202.51[.51]
CCSDT V5Z 142.41[.41] 159.32[.32] 202.20[.20]
CCSDT V6Z 142.40[.40] 159.26[.26] 202.07[.07]
CCSDT(Q) VDZ 143.85 164.35 205.75
CCSDT(Q) VTZ 142.65 159.84 203.55
CCSDT(Q) VQZ 142.47 159.54 202.59
CCSDT(Q) V5Z 142.43 159.41 202.28
CCSDT(Q) V6Z 142.42 c c
CCSDTQ VDZ 143.85 164.32 205.73
CCSDTQ VTZ 142.65 159.81 203.54
CCSDTQ VQZ 142.47 159.52 c
CCSD(T)-F12b CVTZ-F12 142.09 158.87 201.39
CCSD(T)-F12b CVQZ-F12 142.07 158.81 201.31
best estimatea   142.14 159.03 201.57
experimentald   142.182772(89)e 158.9329(20) 201.4609(49)
experimentalf   142.2179(16) 158.96  
experimentalg   142.140(22)    
a

See text.

b

Decimal places in square brackets refer to the corresponding UHF-CCSDT results (see text).

c

Not calculated.

d

Reference (86) for PH, ref (89) for PF, and ref (91) for PCl.

e

Value determined for PD.

f

Reference (87) for PH and ref (90) for PF.

g

Reference (88).