National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for SiH (Silylidyne)

Experimental Electron Affinity is 1.2771 ± 0.0087 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.
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 1.198
G3 1.285
G3B3 1.289
G4 1.240
CBS-Q 1.212

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF -6.165 0.532 0.409 0.654 0.532 0.525 0.770 0.643 0.636 0.506 0.613 0.454 0.548 0.690 0.785 0.770 0.766  
ROHF   0.553 0.497 0.654 0.619 0.611 0.818 0.731 0.636   0.613 0.566 0.682 0.690 0.785 0.770 0.766  
density functional LSDA -5.085 3.310 1.368 1.572 1.502 1.501 1.866 1.697 1.699 1.505 1.672 1.431 1.595   1.899 1.893    
SVWN   1.444       1.501 1.866 1.697 1.699 1.505 1.672 1.431 1.595   1.899 1.893    
BLYP -5.731 0.645 0.566 0.787 0.713 0.710 1.129 0.915 0.914 0.712 0.881 0.633 0.795          
B1B95 -5.417 2.505 0.771 0.958 0.880 0.854 1.185 0.969 1.013 0.876 0.992 0.816 0.922   1.214 1.200    
B3LYP -5.526 0.859 0.774 0.990 0.906 0.903 1.258 1.081 1.079 0.902 1.052 0.833 0.974 1.153 1.290 1.279 1.276  
B3LYPultrafine         0.906             0.832 0.974   1.290 1.279    
B3PW91 -5.364 1.081 0.992 1.179 1.098 1.095 1.370 1.233 1.232 1.089 1.209 1.032 1.149          
mPW1PW91 -5.373 1.099 0.990 1.179 1.113 1.110 1.380 1.242 1.223 1.085 1.200 1.046 1.158   1.394 1.380    
M06-2X -5.542 0.824 0.864 0.958 0.864 0.859 1.169 1.034 1.032 0.874 1.005 0.790 0.917   1.210 1.190    
PBEPBE -5.490 0.990 0.908 1.107 1.035 1.033 1.373 1.195 1.193 1.031 1.165 0.960 1.096   1.411 1.401    
PBEPBEultrafine         1.035             0.959 1.096   1.410 1.401    
PBE1PBE -5.431 0.970 0.970 1.166 1.083 1.083 1.357 1.214 1.212 1.073 1.188 1.014 1.127   1.386 1.374    
HSEh1PBE -5.436 1.046 0.956 1.151 1.068 1.065 1.351 1.205 1.203 1.059 1.179 1.002 1.116   1.384 1.369    
TPSSh         1.067   1.323     1.056     1.098          
wB97X-D     0.844   0.951       1.064       1.011     1.245    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 -6.383 0.490 0.475 0.644 0.625 0.624 0.930 0.767 0.771 0.834 0.798 0.678 0.930 1.132 1.173 1.228 1.244  
MP2=FULL -6.405 0.489 0.470 0.643 0.622 0.620 0.926 0.763 0.766 0.830 0.791 0.677 0.924 1.117 1.170 1.222 1.229  
ROMP2 -6.398 0.477 0.477 0.635 0.628 0.627 0.935 0.769 0.774 0.855 0.807 0.693 0.954   1.193      
MP3         0.596                          
MP3=FULL         0.592   0.904                      
MP4   0.417             0.732   0.765 0.648 0.954   1.185 1.263    
MP4=FULL   0.416     0.575       0.728     0.645 0.946   1.182 1.255    
B2PLYP         0.732                          
Configuration interaction CID   0.404 0.392 0.567 0.546     0.693                    
CISD     0.399 0.569 0.551     0.698                    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   0.397 -37.477 0.563 0.555 0.550 0.867 0.705 0.703 0.793 0.735 0.620 0.900   1.127 1.186    
QCISD(T)                     0.744 0.625 0.936   1.162 1.242    
Coupled Cluster CCD   0.396 0.391 0.561 0.548 0.545 0.860 0.698 0.697 0.781 0.728 0.611 0.886   1.120 1.177    
CCSD         0.553           0.734 0.619 0.899 1.094 1.127 1.187 1.196  
CCSD=FULL         0.551           0.729 0.617 0.895 1.083 1.124 1.182 1.184  
CCSD(T)         0.558           0.744 0.625 0.936 1.147 1.162 1.243 1.259 0.948
CCSD(T)=FULL         0.555           0.737 0.623 0.930 1.134 1.159 1.236 1.245  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.689 0.544 0.789 0.666 0.566 0.452
density functional B3LYP 1.078 0.987 1.139 1.057 0.924 0.778
Moller Plesset perturbation MP2 0.666 0.719 0.797 0.853 0.488 0.401
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.