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

Calculated Electron Affininty for Be (Beryllium atom)


Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G1 -0.452
G2MP2 -0.528
G2 -0.476
G3 -0.463
G3B3 -0.461
G3MP2 -0.556
G4 -0.089
CBS-Q -0.519

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 -6.016 -1.761 -1.761 -2.019 -2.112 -1.976 -0.708 -1.199 -1.199 -1.922 -1.038 -1.288 -1.051 -0.950 -0.543 -0.541 -0.504
density functional LSDA -4.929 -0.783 -0.783 -1.063 -1.053 -1.053 0.229 -0.264 -0.264 -1.031   -0.384 -0.122 -0.023 0.347 0.346 0.369
BLYP -5.397 -1.380 -1.380 -1.656 -1.641 -1.641 -0.306 -0.869 -0.869 -1.608   -0.977 -0.715        
B1B95 -5.489 -1.423 -1.423 -1.665 -1.650 -1.650 -0.398 -0.925 -0.925 -1.640   -1.018 -0.797 -0.684 -0.250 -0.246 -0.212
B3LYP -5.253 -1.232 -1.232 -1.504 1.138 -1.488 -0.232 -0.736 -0.736 -1.458 -0.584 -0.834 -0.593 -0.492 -0.092 -0.095 -0.066
B3LYPultrafine         -1.488                     -0.096  
B3PW91 -5.242 -1.102 -1.102 -1.376 -1.355 -1.355 -0.195 -0.632 -0.632 -1.329   -0.721 -0.504        
mPW1PW91 -5.273 -1.112 -1.122 -1.395 -1.362 -1.362 -0.207 -0.641 -0.652 -1.345   -0.739 -0.523        
PBEPBE -5.325 -1.160 -1.160 -1.436 -1.417 -1.417 -0.170 -0.668 -0.668 -1.385   -0.766 -0.527        
PBE1PBE         -1.402                        
TPSSh         -1.298   -0.228           -0.485        
Moller Plesset perturbation MP2 -6.254 -1.887 -1.887 -2.152 -1.964 -1.964 -0.661 -1.116 -1.116 -1.751 -1.133 -1.201 -0.899 -0.789 -0.421 -0.397 -0.376
MP2=FULL -6.258 -1.890 -1.890 -2.155 -1.959 -1.959 -0.660 -1.115 -1.115 -1.747   -1.201 -0.896 -0.785 -0.421 -0.396 -0.375
MP3         -1.994   -2.044                    
MP3=FULL         -1.986   -0.669                    
MP4   -2.015     -2.016       -1.114       -0.874     -0.358  
Configuration interaction CID   -2.043 -2.043 -2.318 -2.065     -1.177                  
CISD   -2.046 -2.046 -2.322 -2.059     -1.169                  
Quadratic configuration interaction QCISD   -2.046 -2.046 -2.322 -2.059 -2.059 -0.723 -1.168 -1.166 -1.771              
QCISD(T)         -2.041                        
Coupled Cluster CCD   -2.043 -2.043 -2.318 -2.065 -2.065 -0.729 -1.177 -1.175 -1.784              
CCSD         -2.059                        
CCSD(T)         -2.042             -1.227 -0.908 -0.802 -0.395 -0.369 -0.347
CCSD(T)=FULL                       -1.225 -0.900 -0.791 -0.395 -0.367 -0.343

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 -1.153 -1.118 -1.037 -0.999 -1.170 -1.155
density functional B3LYP -0.702 -0.688 -0.592 -0.576 -0.690 1.347
Moller Plesset perturbation MP2 -1.257 -1.061 -1.132 -0.937 -1.258 0.890
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.