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XVII.C.1.

Calculated Ionization Energy for B (Boron atom)

Experimental Ionization Energy is 8.29803 ± 0.00002 eV
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.
Ionization Energies in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G1 8.192
G2MP2 8.181
G2 8.201
G3 8.233
G3B3 8.236
G3MP2 8.192
Ionization Energies 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 5.456 7.983 7.983 7.767 7.836 7.836 7.948 8.026 8.026 7.884 8.012 8.038 8.038 8.041 8.043 8.037 8.041
density functional LSDA 6.536 9.109 9.109 8.857 8.881 8.881 9.027 9.079 9.079 8.898   9.094 9.089   9.099    
BLYP 6.181 8.608 8.608 8.384 8.407 8.407 8.569 8.603 8.603 8.433   8.637 8.618        
B1B95 6.050 8.425 8.425 8.244 8.268 8.268 8.402 8.424 8.424 8.280   8.457 8.440   8.467    
B3LYP 6.320 8.739 8.739 8.515 8.542 8.542 8.683 8.725 8.725 8.566 8.731 8.757 8.735 8.738 8.764 8.735 8.739
B3LYPultrafine         8.542                        
B3PW91 6.292 8.743 8.743 8.511 8.546 8.546 8.662 8.696 8.696 8.566   8.730 8.711        
mPW1PW91 6.260 8.692 8.704 8.478 8.503 8.502 8.624 8.653 8.666 8.537   8.687 8.674   8.701    
PBEPBE 6.188 8.662 8.662 8.441 8.479 8.479 8.626 8.648 8.648 8.497   8.684 8.668   8.693 8.670  
Moller Plesset perturbation MP2FC 5.164 7.813 7.813 7.586 7.909 7.909 8.026 8.157 8.157 8.084 8.129 8.148 8.261 8.285 8.163 8.266 8.290
MP2FU   7.809 7.809 7.582 7.917 7.917 8.034 8.160 8.160     8.147 8.273 8.306 8.162   8.312
MP3         7.879                        
MP4   7.619     7.841               8.236        
Configuration interaction CID   7.571 7.571 7.333 7.770     8.045                  
CISD   7.564 7.564 7.327 7.775     8.051                  
Quadratic configuration interaction QCISD   7.564 7.564 7.326 7.775 7.775 7.887 8.051       8.043 8.174   8.070 8.179  
QCISD(T)         7.796             8.064 8.210        
Coupled Cluster CCD   7.570 7.570 7.333 7.770 7.770 7.882 8.045       8.037 8.164   8.062 8.168  
CCSD         7.774             8.041 8.172        
CCSD(T)         7.795             8.063 8.208 8.229 8.093 8.213 8.232
CCSD(T)=FULL         7.807             8.066 8.228 8.260 8.096 8.233 8.263
Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 8.098 8.107 7.915 7.964 7.979 7.953
density functional B3LYP 8.797 8.759 8.614 8.629 8.755 8.696
Moller Plesset perturbation MP2FC 7.864 8.107 7.697 7.977 7.797 7.774
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.