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XVII.C.1.

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 PM6  
composite 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 8.424 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      
SVWN   10.437         10.539                      
BLYP 8.844 9.523 9.487 9.479 9.523 9.523 9.615 9.752 9.752 9.537                
B1B95               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   9.802 9.805 9.779
B3LYPultrafine         9.681                          
B3PW91 8.879 9.657 9.619 9.594 9.661 9.661 9.718 9.858 9.858 9.672                
mPW1PW91 8.846 9.615 9.601 9.571 9.610 9.610 9.666 9.802 9.826 9.643     9.711          
M06-2X         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         9.619                          
TPSSh             9.664                      
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   8.958     9.219 9.219 9.288 9.447 9.447       9.653 9.804       9.661
MP3         9.123                          
MP3=FULL         9.129   9.196                      
MP4         9.129                          
B2PLYP         9.465               9.657          
Configuration interaction CID         9.029     9.235                    
CISD         9.028                          
Quadratic configuration interaction QCISD   8.972     9.091 9.091 9.158 9.303 9.303     9.120 9.428          
QCISD(T)         9.121                          
Coupled Cluster CCD         9.088     9.298       9.119            
CCSD         9.089                          
CCSD(T)                       9.142 9.496   9.397 9.570    

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.