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Calculated Ionization Energy for GaCl (Gallium monochloride)

Experimental Ionization Energy is 9.91 eV
Please note! These calculated ionizataion 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.
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  
PM6  
composite G2 9.710
G3 9.996
G3B3 10.002
G4 9.984
CBS-Q 9.933

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   8.871 8.868 9.021 8.781 8.781 8.767 8.832 8.832 8.634 8.797 8.821 8.722 8.703 8.841 8.726 8.703
density functional LSDA   10.553 10.553 10.494 10.459 10.459 10.471 10.578 10.578 10.362 10.524 10.498 10.473   10.548 10.479  
SVWN   10.307     10.459 10.459 10.471 10.578 10.578 10.362   10.498 10.473   10.548 10.479  
BLYP   9.591 9.839 9.757 9.747 9.747 9.788 9.886 9.886 9.665 9.815 9.769 9.773        
B1B95 5.927 9.809 9.809 9.817 9.725 9.725   9.817 9.817 9.613 9.762 9.764 9.705   9.800 9.714  
B3LYP 5.973 9.807 10.010 9.969 9.915 9.915 9.938 10.031 10.031 9.823 9.972 9.944 9.922 9.903 10.006 9.936 9.907
B3LYPultrafine         9.913             9.942 9.921   10.004 9.935  
B3PW91 6.083 9.724 9.923 9.900 9.827 9.827 9.827 9.917 9.917 9.712 9.869 9.869 9.814        
mPW1PW91 5.950 9.701 9.881 9.864 9.778 9.778 9.778 9.863 9.863 9.659 9.816 9.821 9.762   9.853 9.770  
M06-2X 5.531 9.758 264.585 9.817 9.626 9.626 9.628 9.712 9.712 9.531 9.714 9.647 9.642   9.685 9.646  
PBEPBE   9.651 9.882 9.802 9.771 9.771 9.790 9.885 9.885 9.668 9.824 9.807 9.772   9.861 9.788  
PBEPBEultrafine         9.769             9.805 9.771   9.859 9.787  
PBE1PBE 5.909 9.868 9.868 9.846 9.755 9.755 9.756 9.842 9.842 9.637 9.793 9.795 9.735   9.828 9.744  
HSEh1PBE 5.890 9.700 9.882 9.874 9.795 9.795   9.885 9.885 9.682 9.836 9.835 9.781   9.869 9.789  
TPSSh         9.694   9.695     9.573     9.681        
wB97X-D     10.006   9.996   9.997   10.075   10.024 -43.631 9.979     9.984  
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
Moller Plesset perturbation MP2   9.138 9.405 9.311 9.254 9.254 9.262 9.352 9.352 9.336 9.442 9.391 9.531 9.679 9.540 9.583 9.691
MP2=FULL   9.138 9.410 9.330 9.309 9.309 9.316 9.477 9.477 9.449 9.456 9.392 9.506 9.661 9.539 9.564 9.658
MP3         9.390   9.398                    
MP4   9.235     9.407       9.502   9.583 9.540 9.679   9.694 9.732  
MP4=FULL   9.232     9.464       9.618     9.540 9.657   9.692 9.715  
Configuration interaction CID   9.218 9.429 9.384 9.306     9.390                  
CISD   9.168 9.409 9.330 9.282     9.367                  
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
Quadratic configuration interaction QCISD   9.194 9.540 9.357 9.405 9.405 9.416 9.498 9.498 9.472 9.548 9.525 9.631   9.665 9.673  
QCISD(T)         9.396           9.553 9.521 9.659   9.676 9.711  
Coupled Cluster CCD   9.263 9.578 9.429 9.447 9.447 9.455 9.538 9.538 9.500 9.588 9.566 9.655   9.702 9.695  
CCSD         9.415           9.555 9.534 9.633 9.733 9.672 9.674 9.741
CCSD=FULL         9.455           9.543 9.530 9.602 9.704 9.667 9.647 9.699
CCSD(T)         9.403           9.558 9.527 9.660 9.777 9.681 9.712 9.788
CCSD(T)=FULL         9.449           9.550 9.525 9.633 9.751 9.678 9.689 9.751
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

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 9.080   9.092   9.218 8.709
density functional B3LYP 10.123   10.117   10.001 10.074
Moller Plesset perturbation MP2 9.549   9.572   9.438 9.534
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.