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XVII.C.1.

Calculated Ionization Energy for LiH (Lithium Hydride)

Experimental Ionization Energy is 7.9 ± 0.3 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 G3 7.617
CBS-Q 7.583
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 cc-pCVDZ cc-pCVTZ
hartree fock HF 6.498 6.534 6.534 6.552 6.571 6.576 6.578 6.645 6.637 6.594 6.618 6.594 6.626 6.633 6.596 6.628 6.633 6.626 6.602 6.630
density functional LSDA 8.158 8.176 8.176 8.209 8.211 8.215 8.219 8.287 8.281 8.239   8.217 8.274   8.253     8.274    
SVWN   8.176     8.211   8.219                          
BLYP 7.673 7.737 7.737 7.748 7.753 7.758 7.762 7.813 7.808 7.771                    
B1B95 7.499 7.517 7.517 7.538 7.542   7.552 7.617 7.612 7.560   7.550 7.604         7.604    
B3LYP 7.810 7.850 7.850 7.864 7.870 7.875 7.879 7.937 7.931 7.890 7.916 7.873 7.922 7.934   7.929 7.940 7.922 7.884 7.931
B3LYPultrafine         7.870                              
B3PW91 7.620 7.642 7.642 7.664 7.673 7.677 7.680 7.738 7.730 7.689                    
mPW1PW91 7.552 7.578 7.591 7.601 7.600 7.603 7.607 7.662 7.667 7.629     7.660         7.660    
M06-2X         7.612                              
PBEPBE 7.542 7.594 7.594 7.610 7.616 7.619 7.623 7.677 7.670 7.634   7.616 7.664         7.664    
HSEh1PBE         7.577                              
Moller Plesset perturbation MP2FC 6.831 6.880 6.880 6.894 6.983 7.127 7.127 7.078 7.257 7.214 7.275 7.205 7.366 7.420 7.259 7.395 7.434 7.366 7.236 7.572
MP2FU   6.882     6.986 7.132 7.137 7.090 7.273     7.211 7.396 7.467 7.332 7.443 7.515 7.396 7.232 7.412
MP4   7.026     7.141               7.576              
B2PLYP         7.556   7.591                          
Configuration interaction CID         7.154     7.260                        
CISD         7.176                              
Quadratic configuration interaction QCISD   7.065     7.176 7.316 7.321 7.278 7.474     7.433 7.598         7.598    
QCISD(T)         7.176                              
Coupled Cluster CCD   7.042     7.154 7.300 7.305 7.260       7.423                
CCSD         7.176                              
CCSD(T)         7.176             7.433 7.598 7.635 7.514 7.620 7.641 7.598 7.448 7.606
CCSD(T)=FULL         7.180             7.439 7.630 7.686 7.592 7.670 7.731 7.630 7.462 7.645
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 6.505 6.533 6.604 6.599 6.568 6.568
density functional B3LYP 7.690 7.706 7.776 7.767 7.873 7.880
Moller Plesset perturbation MP2FC 6.844 6.939 6.960 7.030 6.905 6.912
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.