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

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

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
G4 7.657
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       8.276                  
BLYP 7.673 7.737 7.737 7.748 7.753 7.758 7.762 7.813 7.808 7.771   7.748 7.801              
B1B95 7.499 7.517 7.517 7.538 7.542 7.549 7.552 7.618 7.612 7.560   7.550 7.604 7.615   7.609 7.619 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 7.884 7.929 7.940 7.922 7.884 7.931
B3LYPultrafine         7.870                     7.929        
B3PW91 7.620 7.642 7.642 7.664 7.673 7.677 7.680 7.738 7.730 7.689   7.679 7.722              
mPW1PW91 7.552 7.578 7.591 7.601 7.600 7.603 7.607 7.662 7.667 7.629   7.617 7.660         7.660    
M06-2X     6.160   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 7.676     7.684 7.664    
PBE1PBE         7.577                              
HSEh1PBE   7.550     7.577               7.627              
TPSSh         7.781   7.788     7.794     7.820              
wB97X-D     7.537   7.574       7.638       7.626     7.630        
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
Moller Plesset perturbation MP2 6.831 6.880 6.880 6.894 7.057 7.127 7.127 6.956 7.257 7.214 7.275 7.205 7.366 7.420 7.259 7.395 7.434 7.366 7.236 7.572
MP2=FULL 6.832 6.882 6.882 6.896 6.986 7.132 7.137 7.090 7.273 7.233   7.211 7.396 7.467 7.332 7.443 7.515 7.396 7.232 7.412
MP3=FULL         7.103   7.263                          
MP4   7.026     7.141       7.451       7.576              
B2PLYP         7.556               7.579              
Configuration interaction CID   7.042 7.042 7.054 7.154     7.260                        
CISD     7.065 7.079 7.176     7.278                        
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
Quadratic configuration interaction QCISD   7.065 7.067 7.079 7.176 7.316 7.321 7.278 7.474 7.428   7.433 7.598         7.598    
QCISD(T)         7.176             7.433 7.598   7.514 7.620        
Coupled Cluster CCD   7.042 7.042 7.054 7.154 7.300 7.305 7.260 7.465 7.417   7.423 7.594   7.508 7.616        
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
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

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 MP2 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.