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Calculated Electron Affininty for Al (Aluminum atom)

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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 AM1  
PM3  
PM6  
composite G2 0.356
G3 0.388
G3B3 0.391
G4 0.404
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) 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 -11.026 -0.375 -0.390 -0.276 -0.295 -0.295 -0.044 -0.141 -0.141 -0.292 -0.023 -0.316 -0.356 -0.280 -0.102 0.021 0.017 0.015 0.017
ROHF   -0.382 -0.381 -0.285 -0.285 -0.285 -0.027 -0.129 -0.129   -0.002 -0.306 -0.348 -0.274 -0.086 0.044 0.042 0.042  
density functional LSDA -9.716 0.496 0.496 0.607                              
BLYP -10.440 -0.225 -0.233 -0.127 -0.877 -0.137 0.241 0.094 0.094 -0.118 0.274 -0.141 -0.192 -0.094   0.372 0.374    
B1B95 -10.253   -0.094 -0.008 -0.012 -0.012 0.273 0.159 0.159 -0.003 0.295 -0.028 -0.063 0.005   0.374 0.371    
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   -0.048     0.034 0.034 0.358 0.235   0.050 0.385 0.027 -0.018 0.070   0.461 0.461    
B3PW91 -10.098 0.167 0.155 0.233 0.225 0.225 0.474 0.385 0.385 0.232 0.493 0.216 0.178 0.251   0.555 0.553    
mPW1PW91 -10.117 0.161 0.149 0.228 0.220 0.220 0.460 0.373 0.373 0.225 0.479 0.209 0.173 0.243   0.543 0.541    
M06-2X -10.384 -0.189 -0.894 -0.084 -0.087 -0.087 0.245 0.125 0.125 -0.057 0.254 -0.103 -0.145 -0.069   0.308 0.296    
PBEPBE -10.202 0.109 0.098 0.187 0.180 0.180 0.472 0.362 0.362 0.191 0.501 0.169 0.128 0.209   0.583 0.584    
PBEPBEultrafine   0.109     0.180 0.180 0.472 0.362   0.191 0.501 0.169 0.128 0.209   0.583 0.584    
PBE1PBE -10.175   0.132 0.215 0.206 0.206 0.451 0.362 0.362 0.213 0.475 0.193 0.157 0.229   0.538 0.536    
HSEh1PBE -10.182 0.130 0.119 0.201 0.192 0.192 0.452 0.357 0.357 0.200 0.475 0.181 0.145 0.217   0.542 0.540    
TPSSh -10.134 0.137 0.119 0.207 0.198 0.198 0.422 0.338 0.338 -0.655   0.182 0.157 0.211 0.364 0.509 0.499 0.498  
wB97X-D -10.174 0.034 -0.756 0.079 -0.647 0.070 -0.198 0.188 -0.375 0.099   -0.646 -0.588 -0.592 0.244 0.378 -0.057 0.376  
B97D3   -0.794     -0.675   -0.099   -0.319   -0.046 -0.662   -0.600     0.110    
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 -11.227 -0.439 -0.319 -0.326 -1.275 -0.217 0.063 -0.965 -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 0.287 -0.227 -0.149 0.035 0.235 0.314 -0.239 0.372  
ROMP2 -11.227   -0.319 -0.324 -0.216 -0.216 0.068 -0.045 -0.045 -0.012 0.303 -0.219 -0.148 0.041   0.323      
MP3         -0.219   0.070       0.356 -0.215 -0.112 0.098          
MP3=FULL   -0.484 -0.329 -0.365 -0.224 -0.224 0.065 -0.049 -0.049 0.026   -0.224 -0.113 0.091   0.372 0.417    
MP4   -0.506     -0.225       -0.045     -0.219 -0.112 0.112   0.382 0.439    
MP4=FULL   -0.507     -0.230       -0.050   0.357   -0.114 0.105   0.381 0.434    
B2PLYP -10.658 -0.265 -0.228 -0.166 -0.135 -0.135 0.170 0.052 0.052 -0.053 0.270 -0.141 -0.144 -0.022   0.325 0.341    
B2PLYP=FULL -10.672 -0.265 -0.229 -0.166 -0.136 -0.136 0.169 0.050 0.050 -0.054   -0.143 -0.143 -0.023   0.325 0.340    
Configuration interaction CID   -0.523 -0.354 -0.402 -0.251     -0.073     0.297   -0.148 0.046          
CISD   -0.522 -0.350 -0.401 -0.247     -0.069     0.296   -0.146 0.046          
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   -0.520 -0.344 -0.399 -0.241 -0.241 0.051 -0.062 -0.062 -0.002 0.314 -0.234 -0.136 0.061   0.333 0.374    
QCISD(T)         -0.235     -0.053     0.356 -0.227 -0.127 0.098   0.364 0.424    
QCISD(T)=FULL         -0.238   0.061           -0.128 0.092 0.291 0.363 0.419 0.426  
QCISD(TQ)=FULL         -0.237   0.065           -0.124 0.102 0.300 0.373 0.431 0.436  
Coupled Cluster CCD   -0.521 -0.349 -0.400 -0.245 -0.245 0.046 -0.066 -0.066 -0.005 0.314 -0.240 -0.139 0.059   0.334 0.374    
CCSD         -0.242 -0.242 0.050 -0.063 -0.063 -0.002   -0.235 -0.137 0.061 0.254 0.334 0.375 0.381  
CCSD=FULL         -0.245         -0.005 0.304 -0.240 -0.138 0.057 0.245 0.333 0.371 0.373  
CCSD(T)         -0.235 -0.235 0.064 -0.053 -0.053 0.027   -0.228 -0.127 0.098 0.302 0.364 0.425 0.436  
CCSD(T)=FULL         -0.239           0.343 -0.235 -0.128 0.093 0.291 0.364 0.420 0.427  
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 -0.273 -0.300 -0.179 -0.204 -0.417 -0.625     -1.560
density functional B3LYP 0.097 0.087 0.147 0.137 -0.032 -0.287     -0.707
PBEPBE                 -0.703
wB97X-D 0.035 0.035 0.129 0.137 -0.077 -0.218      
Moller Plesset perturbation MP2 -0.332 -0.172 -0.222 -0.064 -0.505 -0.712     -0.923
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.