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Calculated Electron Affininty for Al2 (Aluminum diatomic)

Experimental Electron Affinity is 1.46 ± 0.06 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.
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Electron Affinities in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 1.557
G3 1.620
G4 1.140
CBS-Q 1.569

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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF -9.513 1.140 1.078 1.190 1.131 1.131 1.242 0.780 0.777 3.835   0.717 1.055 1.039 1.070 4.046 1.195  
ROHF         -0.199                          
density functional LSDA -6.472 4.576 1.833 1.946 1.872 1.872 1.998 1.922 1.922         1.834 1.875 2.001    
BLYP   1.151 1.074 1.186 1.119 1.119 1.289 1.188 1.130 1.117       1.080 1.131      
B1B95 -7.250   1.270 1.381 1.329 1.304 1.407 1.328 1.328 1.271       1.252 1.290 1.428    
B3LYP -7.327 1.383 1.309 1.415 1.349 1.349 1.489 1.401 1.283 1.337   1.220 1.325 1.306 1.347 1.500 1.486  
B3LYPultrafine         1.349                       0.882  
B3PW91   1.592 1.500 1.602 1.524 1.524 1.603 1.541 1.483 1.489       1.478 1.497      
mPW1PW91 -7.700 1.624 1.502 1.446 1.553 1.553 1.632 1.570 1.479 1.488       1.503 1.520      
M06-2X     1.280   1.338                          
PBEPBE   1.478 1.381 1.498 1.416 1.416 1.525 1.449 1.481 1.389     1.374 1.367 1.399      
PBE1PBE         1.439                          
HSEh1PBE   1.923     1.924   1.997               1.938      
TPSSh         1.480   1.549     1.443         1.444      
wB97X-D     1.498   1.489   1.572   1.495     1.479   1.572 1.462   1.551  
B97D3   1.418     1.226   1.335   1.356   1.412       1.321   1.418  
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2   3.713 1.116 1.059 1.187 1.187 1.335 1.227 1.196 4.169   1.140 1.402 1.260 1.414 1.433 1.570  
MP2=FULL   0.985 1.103 1.056 1.174 1.174 1.321 1.213 1.193         1.254 1.396      
MP3         1.130                          
MP3=FULL         1.180   1.325                      
MP4         1.180                          
B2PLYP         1.519                   1.294      
Configuration interaction CID         4.090     4.116                    
CISD         4.023                          
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   0.919     1.186 1.186 4.120 1.226           1.265 1.407      
QCISD(T)         1.168                          
Coupled Cluster CCD         1.201     1.241           1.283        
CCSD         1.193                          
CCSD(T)         1.173                 1.184 1.371 1.420 1.508 0.632
CCSD(T)=FULL         1.104                          
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         0.699 0.676 0.769 0.766 0.664 0.524
density functional B3LYP         1.209 1.194 1.254 1.247 1.186 1.063
Moller Plesset perturbation MP2         0.896 1.095 1.020 1.227 0.838 0.741
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.