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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for Al (Aluminum atom)

Experimental Electron Affinity is 0.433816 ± 0.000044 eV
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 PM6  
composite G1 0.327
G2MP2 0.298
G2 0.356
G3 0.388
G3B3 0.391
G3MP2 0.033
G4 0.161
CBS-Q 0.341

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 -11.026 -0.375 -0.390 -0.276 -0.295 -0.295 -0.044 -0.141 -0.141 -0.292 -0.316 -0.356 -0.280 -0.102 0.021 0.017 0.016
ROHF   -0.382 -0.381 -0.285 -0.285 -0.285 -0.027 -0.129 -0.129     -0.348 -0.274 -0.086 0.044 0.042 0.041
density functional LSDA -9.717 1.761 0.496 0.608 0.602 0.602 0.931 0.816 0.816 0.620   0.552 0.648   1.020 1.021  
BLYP -10.440 -0.149 -0.220 -0.053 -0.124 -0.124 0.252 0.108 0.094 -0.118   -0.167 -0.077        
B1B95 -10.255 0.972 -0.097 -0.011 -0.012 -0.015 0.276 0.160 0.160 -0.006   -0.066 0.006   0.381 0.380  
B3LYP -10.255 -0.048 -0.055 0.043 0.034 0.034 0.358 0.235 0.235 0.050 0.027 -0.018 0.070 0.276 0.461 0.461 0.464
B3LYPultrafine         0.034                     -0.002  
B3PW91 -10.098 0.167 0.155 0.233 0.225 0.225 0.474 0.385 0.385 0.232   0.178 0.251        
mPW1PW91 -10.117 0.177 0.149 0.228 0.234 0.234 0.475 0.388 0.373 0.225   0.187 0.258   0.543 0.541  
PBEPBE -10.202 0.111 0.098 0.187 0.180 0.180 0.472 0.362 0.362 0.191   0.128 0.209   0.583 0.584  
PBE1PBE         0.206                        
TPSSh         -0.663   -0.226           -0.620        
Moller Plesset perturbation MP2 -11.227 -0.439 -0.319 -0.326 -0.217 -0.217 0.063 -0.047 -0.047 -0.013 -0.219 -0.149 0.039 0.244 0.314 0.364 0.379
MP2=FULL -11.271 -0.439 -0.323 -0.326 -0.221 -0.221 0.060 -0.052 -0.052 -0.017   -0.149 0.035 0.235 0.314 0.362 0.373
ROMP2 -11.027 0.535 -0.381 -0.285 -0.285 -0.285 -0.027 -0.129 -0.129 -0.281   -0.348 -0.274   0.044    
MP3         -0.219   -1.242                    
MP3=FULL         -1.229   -0.692                    
MP4   -0.506     -0.225       -0.045       0.112     0.456  
Configuration interaction CID   -0.523 -0.354 -0.402 -0.251     -0.073                  
CISD   -0.522 -0.350 -0.401 -0.247     -0.069                  
Quadratic configuration interaction QCISD   -0.520 -0.344 -0.399 -0.241 -0.241 0.051 -0.062 -0.062 -0.002   -0.136 0.061   0.333 0.374  
QCISD(T)         -0.235             -0.127 0.098        
Coupled Cluster CCD   -0.521 -0.349 -0.400 -0.245 -0.245 0.046 -0.066 -0.066 -0.005   -0.139 0.059   0.334 0.374  
CCSD         -0.242             -0.137 0.061        
CCSD(T)         -0.235             -0.127 0.098 0.302 0.364 0.425  
CCSD(T)=FULL         -0.239             -0.128 0.093 0.292 0.364 0.420  

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 -0.273 -0.300 -0.179 -0.204 -0.417 -0.625
density functional B3LYP 0.097 0.087 0.147 0.137 -0.032 -0.287
Moller Plesset perturbation MP2 -0.332 -0.172 -0.222 -0.064 -0.505 -0.712
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.