National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for LiCl (lithium chloride)

Experimental Ionization Energy is 9.57 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 AM1  
PM3  
PM6  
composite G2 9.671
G3 9.694
G3B3 9.701
G4 9.711
CBS-Q 9.729

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 7.391 8.455 8.380 8.398 9.578 8.424 8.467 8.604 8.604 8.409 8.413 8.413 8.450 8.450 8.473 8.455 8.662 8.448
density functional LSDA 9.724 7.275 10.408 10.398 10.461 10.461 10.539 10.703 10.703 10.496   10.448 10.592   10.567 10.610    
SVWN   10.437         10.539       10.520              
BLYP 8.844 9.523 9.487 9.479 9.523 9.523 9.615 9.752 9.752 9.537   9.514 9.632          
B1B95 8.846             9.765 9.765     9.540            
B3LYP 8.933 9.672 9.640 9.625 9.680 9.680 9.758 9.900 9.900 9.697 9.711 9.671 9.780 9.800 9.770 9.802 9.805 9.779
B3LYPultrafine         9.681                     9.803    
B3PW91 8.879 9.657 9.619 9.594 9.661 9.661 9.718 9.858 9.858 9.672   9.660 9.741          
mPW1PW91 8.846 9.615 9.601 9.571 9.610 9.610 9.666 9.802 9.826 9.643   9.635 9.711          
M06-2X     -48.342   9.680                          
PBEPBE 8.965 9.658 9.615 9.606 9.655 9.655 9.730 9.863 9.863 9.666   9.648 9.746          
PBE1PBE         9.628                          
HSEh1PBE   9.624     9.619   9.678           9.695          
TPSSh         9.609   9.664     9.611     9.686          
wB97X-D     9.539   9.578       9.773       9.657     9.667    
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 7.709 8.954 9.074 8.914 9.208 9.208 9.276 9.431 9.431 9.553 9.198 9.256 9.614 9.753 9.515 9.685    
MP2=FULL 7.709 8.958 9.080 8.918 9.219 9.219 9.288 9.447 9.447 9.607   9.265 9.653 9.804       9.661
MP3         9.123                          
MP3=FULL         9.129   9.196                      
MP4   8.978     9.129       9.352                  
B2PLYP         9.465               9.657          
Configuration interaction CID   8.924 8.900 8.890 9.029     9.235                    
CISD   8.939 8.902 8.904 9.028     9.236                    
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   8.972 8.957 8.938 9.091 9.091 9.158 9.303 9.303 9.376   9.120 9.428          
QCISD(T)         9.121             9.143 9.495   9.398 9.570    
Coupled Cluster CCD   8.950 8.950 8.917 9.088 9.088 9.153 9.298 9.298 9.389   9.119 9.440   9.359 9.501    
CCSD         9.089                          
CCSD(T)                       9.142 9.496 9.652 9.397 9.570    
CCSD(T)=FULL         9.129                 9.701        
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 8.332 8.369 8.528 8.521 8.436 8.346
density functional B3LYP 9.452 9.520 9.591 9.636 9.609 9.587
Moller Plesset perturbation MP2 8.792 9.191 9.019 9.389 8.856 8.826
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.