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Calculated Electron Affininty for SiP (Silicon monophosphide)

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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.
Electron Affinities in eV
Methods with predefined basis sets
composite G2 3.114
G3 3.066
G3B3 3.128
G4 3.037
CBS-Q 3.024

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF -5.237 1.813 1.436 1.861 1.491 1.491 1.712 1.684 1.684 1.413   1.525 1.304 1.427 1.567 1.639 1.631 1.636 2.352
ROHF -4.567 1.791 1.626 1.844 1.709 1.709 1.929 1.885 1.885 2.350     1.502 1.615 1.749 1.834 1.816 1.818  
density functional LSDA -2.390 3.372 3.247 3.455 3.352 3.352 3.619 3.532 3.532 3.370     3.260 3.451 3.502 3.633 3.641 3.573  
BLYP -3.157 2.532 2.391 2.583 2.469 2.469 2.800 2.719 2.719 2.418     2.296 2.498          
B1B95 -2.884   2.628 2.811 2.683 2.683 2.905 2.849 2.849 2.601     2.520 2.633 2.832 2.839 2.821 2.906  
B3LYP -3.015 2.740 2.584 2.782 2.654 2.654 2.936 2.877 2.877 2.587   2.737 2.478 2.652 2.786 2.875 2.869 2.867  
B3LYPultrafine         2.654                            
B3PW91 -2.857 2.913 2.745 2.916 2.783 2.783 2.984 2.952 2.952 2.694     2.619 2.747          
mPW1PW91 -2.904 2.894 2.721 2.897 2.759 2.759 2.963 2.923 2.923 2.663     2.592 2.711          
M06-2X     2.751   2.729           3.081                
PBEPBE -2.883 2.841 2.686 2.863 2.742 2.742 2.999 2.935 2.935 2.664     2.572 2.724 2.864     2.956  
PBE1PBE         2.753                            
HSEh1PBE   2.890     2.735   2.951             2.834          
TPSSh         2.757   2.956     2.739       2.709          
wB97X-D     2.875   2.950   3.179   3.078     3.007 2.186 2.928     3.119    
B97D3   2.702     2.676   2.963   2.855   2.917 2.773   2.699     2.924   2.925
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -2.843 3.091 2.718 3.198 3.286 2.866 3.151 3.334 3.026 2.908   2.948 2.806 3.122   3.159 3.125    
MP2=FULL -2.841 2.658 2.717 2.762 2.703 2.703 3.149 3.025 3.025 3.044     2.632 2.992     3.397    
ROMP2 -7.052   -2.795 -0.830 -2.665 -2.665 -2.479 -2.629 -2.629 -3.966     -3.167 -4.190 2.482 -3.036 2.560 2.556  
MP3         2.435                            
MP3=FULL         2.547   2.810                        
MP4   2.460     2.551       2.527         3.030          
B2PLYP         2.606                 2.693          
B2PLYP=FULLultrafine         2.638               2.542 2.754          
Configuration interaction CID   2.248 2.214 2.334 2.326     2.493                      
CISD   2.198 2.169 2.282 2.270     2.445                      
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2.253 2.209 2.348 2.310 2.310 2.573 2.492 2.492 2.542     2.245 2.608          
QCISD(T)         2.382               2.338 2.718   2.841 2.980    
Coupled Cluster CCD   2.341 2.367 2.436 2.493 2.493 2.755 2.656 2.656 2.654     2.300 2.714   2.786 2.959    
CCSD         2.290                            
CCSD(T)                         2.343 2.725 2.941 2.863 2.989 3.039  
CCSD(T)=FULL         2.390                   2.937     3.036  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 1.889 1.427 1.949 1.529 1.835 1.723     2.179
density functional B3LYP 2.815 2.637 2.845 2.678 2.739 2.667     2.855
PBEPBE                 2.769
Moller Plesset perturbation MP2 2.697 2.689 2.853 2.839 2.565 2.577     2.865
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.