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. 2024 Jun 28;29(13):3101. doi: 10.3390/molecules29133101

Table 5.

Structure of HSiCl (bond lengths in Å, angle in degrees).

Method r(Si-H) r(Si-Cl) ∠(HSiCl) Refs.
CCSD(T)_ae/cc-pwCVQZ 1.5138 2.0697 95.302 [29]
CCSD(T)_ae/cc-pCVQZ 1.51469 2.07122 95.303 [55]
CCSD(T)_ae/cc-pwCVQZ 1.5138 2.0697 95.31 This work
rez a 1.525(5) 2.067(3) 96.9(5) [54]
reSE b 1.5146 2.0697 94.78 [29]
reSE c 1.5140 2.0724 94.66 [29]
Predicates d 1.5147(20) 2.0712(50) 95.303(500) This work
reSE e 1.5145(7) 2.0719(2) 95.22(11) This work

a Derived from the rz structure. b Rovibrational corrections from a CCSD(T)/cc-pVTZ cubic force field. c Rovibrational corrections from a CCSD(T)/cc-pCVTZ cubic force field. d Predicates from the CCSD(T)/cc-pwCVQZ structure [55]. e Semi-experimental rotational constants from [29] and predicates from the previous line.