National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

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
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 3.488 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 8.726
ROHF   8.977 8.946 9.134 8.854 8.854 8.836 8.908 8.908     8.874 8.901 8.800 8.780 8.921 8.805 8.781  
density functional LSDA     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    
BLYP 6.205 9.593 9.841 9.753 9.743 9.743 9.784 9.884 9.884 9.662   9.813 9.765 9.775   9.848 9.796    
B1B95 5.924   9.811 9.814 9.723 9.723   9.816 9.816 9.611   9.761 9.762 9.708   9.797 9.717    
B3LYP 5.974 9.809 10.012 9.966 9.912 9.912 9.935 10.030 10.030 9.820   9.970 9.940 9.924 9.902 10.003 9.938 9.905  
B3LYPultrafine   9.807     9.913 9.913 9.937 10.030       9.971 9.942 9.921   10.004 9.935    
B3PW91 6.083 9.726 9.925 9.896 9.824 9.824 9.824 9.916 9.916 9.709   9.867 9.866 9.816   9.896 9.822    
mPW1PW91 5.949 9.702 9.883 9.861 9.775 9.775 9.776 9.862 9.862 9.658   9.815 9.818 9.764   9.850 9.772    
M06-2X 5.555 9.813 9.924 9.824 9.633 9.633 9.636 9.727 9.727 9.538 9.608 9.729 9.656 9.654   9.693 9.658    
PBEPBE 6.426 9.654 9.884 9.798 9.767 9.767 9.787 9.883 9.883 9.665   9.822 9.803 9.775   9.857 9.790    
PBEPBEultrafine   9.651     9.769 9.769 9.789 9.883       9.823 9.805 9.771   9.859 9.787    
PBE1PBE 5.909   9.870 9.843 9.753 9.753 9.754 9.840 9.840 9.635   9.792 9.792 9.737   9.825 9.746    
HSEh1PBE 5.890 9.701 9.884 9.871 9.793 9.793 9.796 9.884 9.884 9.680   9.835 9.833 9.783   9.866 9.791    
TPSSh 6.069 9.582 9.787 9.739 9.691 9.691 9.693 9.785 9.785 9.572   9.738 9.733 9.682 9.644 9.762 9.691 9.648  
wB97X-D 5.977 9.754 10.000 10.072 9.989 9.989 9.990 10.070 10.070 9.875   10.017 10.023 9.977 9.946 10.056 9.982 9.948  
B97D3                     9.819               9.829
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 3.409 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 3.465 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  
ROMP2 3.413   9.414 9.306 9.264 9.264 9.272 9.366 9.366 9.347   9.459 9.397 9.542   9.544      
MP3         9.390   9.398                        
MP3=FULL         9.441   9.449                        
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    
B2PLYP 5.252 9.559 9.775 9.714 9.649 9.649 9.665 9.755 9.755 9.618   9.748 9.717 9.750   9.809 9.777    
B2PLYP=FULL 5.287 9.558 9.776 9.719 9.669 9.669 9.684 9.795 9.795 9.656   9.751 9.717 9.742   9.809 9.771    
B2PLYP=FULLultrafine 5.286 9.557 9.775 9.720 9.670 9.670 9.685 9.795 9.795 9.656   9.751 9.718 9.741   9.810 9.770    
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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     9.491       9.553 9.521 9.659   9.676 9.711    
QCISD(T)=FULL         9.443   9.456           9.520 9.632 9.752 9.673 9.688 9.751  
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         9.478   9.555 9.534 9.633 9.733 9.672 9.674 9.741  
CCSD=FULL         9.455         9.553   9.543 9.530 9.602 9.704 9.667 9.647 9.699  
CCSD(T)         9.403 9.403   9.497       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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 9.080   9.092   9.218 8.709     8.707
density functional B3LYP 10.122   10.116   10.001 10.074     9.895
PBEPBE                 9.743
wB97X-D 10.218   10.219   10.140 10.213      
Moller Plesset perturbation MP2 9.549   9.572   9.438 9.534     9.581
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.