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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 AM1  
PM3  
PM6  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -4.706 0.158 -0.049 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
ROHF   0.184 -0.013 0.275 0.092 0.069 0.292 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  
SVWN   1.629     1.740   2.019       1.949            
BLYP -3.464 0.921 0.842 1.061 0.984 0.964 1.317 1.226 1.217 0.963   0.993 1.149        
B1B95 -3.499 0.926 0.926 1.106 1.051 1.115 1.282 1.229 1.213 1.026   1.056 1.162   1.339 1.314  
B3LYP -3.363 1.087 0.998 1.208 1.124 1.104 1.402 1.335 1.324 1.096 1.309 1.132 1.261 1.357 1.463 1.435 1.422
B3LYPultrafine         1.125                     1.437  
B3PW91 -3.401 1.113 1.034 1.200 1.130 1.115 1.344 1.294 1.284 1.101   1.137 1.236        
mPW1PW91 -3.465 1.071 0.990 1.159 1.088 1.072 1.304 1.247 1.236 1.055   1.089 1.184        
M06-2X     40.709   1.048                        
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   1.045     1.071   1.298           1.179        
TPSSh         1.073   1.283     1.038     1.150        
wB97X-D     1.053   1.144   1.359   1.305   1.298 1.359 1.261     1.393  
B97D3   1.074     1.064       1.270             1.385  
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
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 -5.597 -4.036 -1.951 -1.078 -1.807 -2.358 -2.150 -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        
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 0.234 0.001 0.344 0.183 0.027 0.106
density functional B3LYP 1.247 1.138 1.358 1.296 1.010 1.046
Moller Plesset perturbation MP2 0.509 0.565 0.670 0.796 0.270 0.332
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.