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. 2011 Jan 3;108(3):944–949. doi: 10.1073/pnas.1006670108

Table 1.

Reaction and activation energy (eV) for some silanes

SiH4 → SiH2+H2
Si2H4 → 2SiH2 Si2H6 → SiH4 + SiH2 Si2H6 → Si2H4 + H2
Method Erxn Esp Erxn Erxn Erxn Esp1 Esp2 ΔΔE
PBE −2.56 2.21 −3.06 −2.58 −2.09 3.29 2.07 0.21
PBE-SIC −2.87 3.35 −2.68 −2.73 −2.92 4.32 3.20 0.56
Hartree–Fock −2.63 3.22 −2.17 −2.24 −2.70 4.56 3.04 0.36
PBE-SIC/2 −2.70 2.69 −2.90 −2.64 −2.43 3.72 2.54 0.11
B3LYP −2.51 2.44 −2.65 −2.38 −2.24 3.67 2.34 0.08
QCISD(T) −2.60 2.60 −2.70 −2.40 −2.30 3.80 2.40

The QCISD(T) calculations are taken to give the best estimate. The orbital density-dependent PBE-SIC/2 functional gives nearly as good of results as B3LYP (see ref. 17 for more details on the previous calculations). SIC, self-interaction correction.