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XVII.C.1.

Calculated Ionization Energy for Al (Aluminum atom)

Experimental Ionization Energy is 5.98577 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 5.929
G2MP2 5.881
G2 5.930
G3 5.959
G3B3 5.962
G3MP2 5.938
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 -0.590 5.517 5.593 5.500 5.557 5.557 5.557 5.562 5.561 5.602 5.548 5.583 5.597 5.607 5.595 5.598 5.606
ROHF   5.516 5.532   5.497 5.497 5.498 5.502       5.491 5.490        
density functional LSDA 0.809 5.225 6.489 6.449 6.455 6.455 6.462 6.456 6.456 6.463   6.460 6.453   6.466    
BLYP 0.204 5.795 5.879 5.785 5.849 5.849 5.863 5.847 5.861 5.875   5.848 5.842        
B1B95 0.233 4.837 5.906 5.865 5.875 5.878 5.884 5.870 5.870 5.884   5.876 5.860   5.882    
B3LYP 0.345 6.022 6.048 6.009 6.017 6.017 6.024 6.014 6.014 6.030 6.007 6.026 6.013 6.022 6.035 6.017 6.022
B3LYPultrafine         6.017                        
B3PW91 0.431 6.120 6.156 6.097 6.118 6.118 6.122 6.112 6.112 6.132   6.125 6.115        
mPW1PW91 0.398 6.089 6.143 6.088 6.098 6.098 6.102 6.091 6.106 6.126   6.102 6.096   6.122    
PBEPBE 0.341 6.068 6.102 6.053 6.072 6.072 6.079 6.064 6.064 6.083   6.077 6.066   6.085 6.070  
Moller Plesset perturbation MP2FC -0.806 5.395 5.681 5.376 5.647 5.647 5.648 5.657 5.657 5.808 5.658 5.734 5.817   5.753 5.823  
MP2FU   5.393     5.640 5.640 5.640 5.650 5.650     5.732     5.751    
MP3         5.682                        
MP4   5.302     5.698               5.928        
Configuration interaction CID         5.677     5.689                  
CISD   5.292     5.688                        
Quadratic configuration interaction QCISD   5.292   5.272 5.688 5.688 5.690 5.700       5.818 5.912        
QCISD(T)         5.702             5.836 5.942        
Coupled Cluster CCD   5.292 5.711 5.272 5.677 5.677 5.679 5.689       5.805 5.894        
CCSD         5.687             5.816 5.909        
CCSD(T)         5.701             5.834 5.940   5.865 5.945  
CCSD(T)=FULL         5.693             5.831 5.933   5.861 5.938  
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 5.637 5.718 5.493 5.574 5.674 5.438
density functional B3LYP 6.141 6.171 5.970 6.000 6.196 5.930
Moller Plesset perturbation MP2FC 5.489 5.842 5.361 5.709 5.517 5.319
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.