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XVII.C.1.

Calculated Ionization Energy for Ga (Gallium atom)

Experimental Ionization Energy is 5.9993 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 PM3 6.075
PM6 6.341
composite G1 5.847
G2MP2 5.862
G2 5.862
G3 6.006
G3B3 6.008
G4 6.025
CBS-Q 5.986

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 2.960 5.300 5.574 5.482 5.579 5.579 5.585 5.564 5.564 5.569 5.539 5.546 5.556 5.570 5.558 5.559 5.570
density functional LSDA 4.116 6.501 6.501 6.377 6.493 6.493 6.500 6.510 6.510 6.467 6.481 6.490 6.518   6.501 6.522  
SVWN   6.182     6.493 6.493 6.500 6.510 6.510 6.467   6.490 6.518   6.501 6.522  
BLYP 3.502 5.563 5.866 5.735 5.852 5.852 5.865 5.881 5.881 5.830 5.845 5.854 5.880        
B1B95 8.689 5.828 5.828 5.748 5.837 5.837 5.847 5.844 5.844 5.820 5.813 5.828 5.841   5.841 5.847  
B3LYP 9.148 5.731 6.024 5.913 6.014 6.014 6.024 6.030 6.030 5.996 6.001 6.012 6.031 6.019 6.025 6.037 6.020
B3LYPultrafine         6.014             6.012 6.031   6.025 6.037  
B3PW91 9.118 5.783 6.071 5.954 6.059 6.059 6.066 6.065 6.065 6.034 6.037 6.048 6.071        
mPW1PW91 9.099 5.771 6.060 5.940 6.048 6.048 6.055 6.055 6.055 6.023 6.023 6.035 6.061   6.046 6.065  
M06-2X 9.039 5.636 5.887 5.829 5.891 5.891 5.898 5.894 5.894 5.885 5.878 5.872 5.858   5.881 5.864  
PBEPBE 3.648 5.709 6.004 5.863 5.983 5.983 5.994 6.007 6.007 5.958 5.972 5.983 6.009   5.998 6.017  
PBEPBEultrafine         5.983             5.983 6.009   5.998 6.017  
PBE1PBE 9.384 6.029 6.029 5.911 6.016 6.016 6.023 6.024 6.024 5.994 5.996 6.007 6.028   6.016 6.032  
HSEh1PBE 9.164 5.754 6.044 5.918 6.022 6.022 6.029 6.030 6.030 5.999 6.002 6.012 6.035   6.022 6.040  
Moller Plesset perturbation MP2 2.750 5.189 5.767 5.371 5.706 5.706 5.713 5.717 5.717 5.765 5.774 5.730 5.862 5.884 5.749 5.871 5.889
MP2=FULL 2.746 5.186 5.765 5.345 5.725 5.725 5.732 5.791 5.791 5.812 5.761 5.730 5.861 5.868 5.749 5.870 5.873
MP3         5.747   5.755                    
MP4   5.113     5.763       5.792   5.830 5.787 5.936   5.811 5.944  
MP4=FULL   5.111     5.772       5.858     5.788 5.935   5.811 5.943  
Configuration interaction CID   5.108 5.799 5.288 5.747     5.772                  
CISD   5.109 5.811 5.289 5.758     5.781                  
Quadratic configuration interaction QCISD   5.109 5.820 5.289 5.758 5.758 5.765 5.781 5.781 5.824 5.806 5.771 5.903   5.795 5.911  
QCISD(T)         5.770           5.821 5.788 5.933   5.814 5.942  
Coupled Cluster CCD   5.107 5.806 5.288 5.747 5.747 5.754 5.772 5.772 5.812 5.788 5.758 5.880   5.780 5.887  
CCSD         5.757           5.803 5.769 5.898 5.921 5.793 5.906 5.924
CCSD=FULL         5.760           5.783 5.767 5.888 5.903 5.790 5.895 5.905
CCSD(T)         5.769           5.820 5.786 5.931 5.952 5.813 5.939 5.955
CCSD(T)=FULL         5.775           5.799 5.785 5.921 5.934 5.811 5.929 5.937

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 5.404   5.404   5.599 5.517
density functional B3LYP 5.867   5.867   6.142 6.062
Moller Plesset perturbation MP2 5.555   5.555   5.449 5.378
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.