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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for SiH3 (Silyl radical)

Experimental Electron Affinity is 1.406 ± 0.014 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 PM3  
composite G2 1.476
G3 1.482
G3B3 1.467
G4 1.466
CBS-Q 1.428
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 -4.706 0.158 -0.048 0.249 0.057 0.031 0.254 0.204 0.180 -0.027   0.156 0.043 0.088 0.164 0.269 0.228 0.215 0.227
ROHF   0.184 -0.013 0.275 0.092 0.069 0.415 0.241 0.220       0.083 0.133 0.210 0.311 0.274 0.260  
density functional LSDA -3.061 -0.571 1.612 1.753 1.740 1.729 2.019 1.957 1.956 1.745     1.764 1.916   2.091 2.075    
BLYP -3.463 0.921 0.841 1.061 0.984 0.964 1.318 1.226 1.217 0.963     0.993 1.149          
B1B95 -3.500   0.926 1.107 1.052 1.117 1.282 1.230 1.214 1.027     1.058 1.162   1.341 1.314    
B3LYP -3.362 1.087 0.998 1.208 1.125 1.104 1.402 1.336 1.324 1.097   1.309 1.132 1.262 1.358 1.464 1.436 1.423  
B3LYPultrafine         1.125                       1.437    
B3PW91 -3.400 1.113 1.034 1.201 1.131 1.115 1.345 1.294 1.284 1.102     1.137 1.236          
mPW1PW91 -3.465 1.071 0.991 1.159 1.088 1.072 1.305 1.248 1.236 1.055     1.089 1.185          
M06-2X     0.876   1.057           1.275                
PBEPBE -3.476 1.039 0.982 1.154 1.101 1.086 1.381 1.297 1.288 1.082     1.107 1.236          
PBE1PBE         1.076                            
HSEh1PBE   1.043     1.071   1.298             1.179          
TPSSh         1.073   1.283     1.039       1.150          
wB97X-D     1.067   1.150   1.366   1.311     1.302 1.042 1.264     1.396    
B97D3   1.070     1.063   1.358   1.270   1.365 1.258   1.206     1.385   1.383
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 -4.617 0.385 0.383 0.520 0.521 0.539 0.811 0.716 0.777 0.781   0.809 0.727 1.016 1.173 1.139 1.232    
MP2=FULL -4.620 0.389 0.394 0.523 0.530 0.548 0.819 0.728 0.787 0.800     0.731 1.030 1.166   1.260    
ROMP2     -1.951 -1.078 -1.807 -2.358 -2.151 -1.737 -2.435 -2.847     -2.533 -3.089   -2.416      
MP3         0.591                            
MP3=FULL         0.597   0.880                        
MP4   0.432     0.624       0.883                    
B2PLYP         0.872                 1.126          
B2PLYP=FULLultrafine         0.876               0.948 1.130     1.322    
Configuration interaction CID   0.386 0.403 0.521 0.542     0.731                      
CISD   0.394 0.408 0.529 0.545     0.734                      
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   0.430 0.467 0.571 0.610 0.621 0.885 0.807 0.855 0.864     0.824 1.104          
QCISD(T)         0.624               0.850 1.164   1.285 1.368    
Coupled Cluster CCD   0.417 0.457 0.557 0.602 0.613 0.877 0.799 0.848 0.856     0.818 1.100   1.223      
CCSD         0.606                            
CCSD(T)         0.622               0.849 1.163   1.284 1.367    
CCSD(T)=FULL         0.627                            
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 0.234 0.001 0.344 0.183 0.027 0.106     0.110
density functional B3LYP 1.247 1.138 1.358 1.296 1.010 1.046     1.290
PBEPBE                 1.261
Moller Plesset perturbation MP2 0.509 0.565 0.670 0.796 0.270 0.332     1.044
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.