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

Table 8.

Comparison of CCSD(T)a and equilibrium structures (bond lengths in Å, angles in degrees).

Molecule Parameter CCSD(T) a re b re—CCSD(T) Ref. c
HSiF r(Si-H) 1.5235 1.5227 0.0008 This work
r(Si-F) 1.6020 1.6028 −0.0008
∠(HSiF) 96.96 96.75 0.21
HSiCl r(Si-H) 1.5138 1.5145 −0.0007 This work
r(Si-Cl) 2.0697 2.0719 −0.0022
∠(HSiCl) 95.31 95.22 0.09
HSiBr r(Si-H) 1.5127 1.5125 0.0002 This work
r(Si-Br) 2.2323 2.2321 0.0002
∠(HSiBr) 94.66 94.70 −0.04
HSiI r(Si-H) 1.5117 1.5128 −0.0011 This work
r(Si-I) 2.4547 2.4568 −0.0021
∠(HSiI) 93.65 93.25 0.40
SiH3F r(Si-H) 1.4694 1.4695 −0.0001 [1]
r(Si-F) 1.5903 1.5915 −0.0012
∠(HSiF) 108.41 108.28 0.13
SiH3Cl r(Si-H) 1.4686 1.4688 −0.0002 [2]
r(Si-Cl) 2.0469 2.0458 0.0011
∠(HSiCl) 108.52 108.46 0.06
SiH3Br r(Si-H) 1.4687 1.4696 −0.0009 [3]
r(Si-Br) 2.2080 2.207 0.001
∠(HSiBr) 108.43 108.38 0.05
SiH3I r(Si-H) 1.4693 1.4700 −0.0007 This work
r(Si-I) 2.4312 2.4325 −0.0013
∠(HSiI) 108.46 108.49 −0.03

a cc-pVQZ on H, cc-pwCVQZ on Si, Cl, cc-pwCVQZ-PP on Br, I, all electrons correlated. b Experimental or semi-experimental equilibrium structure. c Reference for re.