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

Table 3. Computed, Semiexperimental, and Experimental Equilibrium Geometries (pm, deg) of PF3 and PCl3.

    PF3
 PCl3
method basis re(PF) θe(FPF) re(PCl) θe(ClPCl)
CCSD(T) VDZ 160.84a 97.500a 207.32 100.517
CCSD(T) VTZ 156.84a 97.662a 205.64 100.384
CCSD(T) VQZ 156.61a 97.593a 204.74 100.249
CCSD(T) AVQZ 156.71a 97.525a 204.79 100.171
CCSD(T) AWCVTZ 156.61 97.494 205.16 100.189
CCSD(T) AWCVQZ 156.24a 97.565a 204.14 100.198
DKH2-CCSD(T) AWCVTZ-DK 156.65 97.496 205.21 100.186
DKH2-CCSD(T) AWCVQZ-DK 156.28a 97.566a 204.19 100.194
CCSDT VDZ 160.90a 97.492a 207.43 100.526
CCSDT VTZ 156.86a 97.656a 205.72 100.397
CCSDT VQZ 156.62 97.589 b b
CCSDT(Q) VDZ 160.98a 97.503a 207.50 100.533
CCSDT(Q) VTZ 156.93 97.665 b b
CCSD(T)-F12b CVTZ-F12 156.05 97.556 203.80 100.191
CCSD(T)-F12b CVQZ-F12 156.00a 97.556a 203.75 100.171
best estimatec   156.14d 97.56d 203.95 100.19
semiexperimentalc   156.10(10) 97.57(10) 203.94(10) 100.18(10)
experimentale   156.099(14) 97.57(4) 203.9(3) 100.28(10)f
experimentalg   156.1(1) 97.7(2)    
a

From ref (72).

b

Not calculated.

c

See text.

d

Numerically identical to the best estimate in ref (72).

e

Reference2 for PF3 and ref (25) for PCl3.

f

Estimate of uncertainty from ref (95).

g

Reference (94).