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Calculated Electron Affininty for SiH2 (silicon dihydride)

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Experimental Electron Affinity is 1.123 ± 0.022 eV
Please note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
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Electron Affinities in eV
Methods with predefined basis sets
composite G3B3 1.106
G4 1.082

Electron Affinities in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF         0.348   0.573                   0.623
density functional LSDA -4.427 -0.762 1.270 1.504 1.390 1.390 1.718 1.595 1.602 1.392     1.362 1.523 1.762 1.754  
BLYP     0.523 0.771 0.656   1.035 0.873           0.783      
B1B95 -4.794   0.647 0.894 0.758 0.758 1.041 0.834 0.915 0.752     0.732 0.840 1.078 1.063  
B3LYP       0.969       1.028         0.810   1.204    
B3LYPultrafine         0.839                     1.189  
B3PW91     0.900 1.115     1.238 1.137         0.967 1.084      
M06-2X     0.600   0.752                        
PBEPBE -4.771 0.942 0.821 1.045 0.936 0.934 1.249 1.110 1.110 0.936     0.902 1.042      
PBE1PBE         0.978                        
HSEh1PBE   1.001     0.965                 1.057      
TPSSh         0.971   1.205     0.964       1.040      
wB97X-D     0.764   0.852   1.104   0.993     0.982 1.104 0.947   1.134  
B97D3   0.814     0.794   1.080   0.969   1.098 0.949   0.910   1.133  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2         0.449     0.616             1.001    
MP3         0.428                        
MP3=FULL         0.424   0.720                    
MP4         0.418                        
B2PLYP         0.638                        
Configuration interaction CID         0.385     0.554                  
CISD         0.387                        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD             0.677 0.561         0.490        
Coupled Cluster CCD         0.384   0.675 0.558         0.482 0.745      
CCSD(T)=FULL         0.389                        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF                 0.474
density functional B3LYP 1.041 0.903 1.114 0.999 0.917 0.783     0.996
PBEPBE                 1.083
Moller Plesset perturbation MP2                 0.835
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.