National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IIExperimental data
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XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for MgCl (magnesium monochloride)

Experimental Ionization Energy is 7.49 ± 0.1 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 G4 7.763
CBS-Q 7.642

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 cc-pV(T+d)Z
hartree fock HF 3.488 7.902 7.630 7.962 7.642 7.642 7.662 7.672 7.672 7.572 7.547 7.638 7.572 7.559   7.575 7.560 7.566
density functional LSDA 4.501 4.164 8.260 8.563 8.283 8.283 8.325 8.364 8.364 8.236   8.291 8.258   8.336      
SVWN   8.492     8.283   8.325       8.324              
BLYP 3.955 7.923 7.717 7.983 7.732 7.732 7.788 7.820 7.820 7.693                
B1B95 3.780 4.072 7.684 8.022 7.732 7.722       7.663   7.727 7.676          
B3LYP 4.157 8.138 7.910 8.200 7.927 7.926 7.970 7.999 7.999 7.877 7.941 7.928   7.890   7.906 7.894 7.889
B3LYPultrafine         7.926                     7.906    
B3PW91 4.122 8.132 7.888 8.195 7.896 7.896 7.925 7.948 7.948 7.842                
mPW1PW91 4.088 8.099 7.882 8.189 7.853 7.853 7.882 7.901 7.931 7.827     7.827          
M06-2X     7.927   7.927                          
PBEPBE 3.963 8.049 7.828 8.089 7.814 7.814 7.856 7.882 7.882 7.769   7.825 7.774          
PBE1PBE         7.871                          
HSEh1PBE   8.119     7.867   7.898           7.814          
TPSSh         7.756   7.783     7.701     7.702          
wB97X-D     7.564   7.653       7.699       7.592     7.600    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 3.309 7.758 7.547 7.821 7.565 7.565 7.598 7.606 7.607 7.584 7.494 7.586 7.587 7.596 7.680 7.614 7.607  
MP2=FULL   7.759     7.574 7.574 7.607 7.623 7.623         7.628       7.602
MP3         7.588                          
MP3=FULL         7.598   7.630                      
MP4         7.563                          
B2PLYP         7.740               7.727          
Configuration interaction CID         7.597     7.635                    
CISD         7.593                          
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   7.765     7.585 7.585 7.617 7.627 7.627     7.604 7.610          
QCISD(T)         7.573                          
Coupled Cluster CCD         7.593     7.634       7.611            
CCSD         7.590                          
CCSD(T)                       7.594 7.605   7.694 7.637    
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 cc-pV(T+d)Z

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 8.027 7.697 8.075 7.716 7.965 7.923
density functional B3LYP 8.128 7.831 8.150 7.837 8.069 8.172
Moller Plesset perturbation MP2 7.898 7.668 7.932 7.673 7.842 7.771
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.