. 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	E_rxn	E_sp	E_rxn	E_rxn	E_rxn	E_sp1	E_sp2	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.